Table I:
| S.No
| IDENTIFIER
| NAME
| FORMULA
| PDB_ID
| RECEPTOR
|
| 1
| R18
| (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11- TRIEN-3-ONE
| C19H24O2
| 1XQ3,1XQ2,1E3G,2ao6
| ANDROGEN
|
| 2
| ZK5
| 9ALPHA-FLUOROCORTISOL
| C21H29FO5
| 1GS4
| ANDROGEN
|
| 3
| 17H
| 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA- 4,9,11-TRIEN-3-ONE
| C21H28O2
| 2amb
| ANDROGEN
|
| 4
| TES
| TESTOSTERONE
| C19H28O2
| 2am9,2q7i,2q7k,2q7j
| ANDROGEN
|
| 5
| DHT
| 5-ALPHA-DIHYDROTESTOSTERONE
| C19H30O2
| 2ama,1i37,1i38,1t5z,1t63,1t65,1t73,1t74,1t75,1t76,1t79,1t7f,1t7m,1t7r,1t7t,1xj7,2piv,2piw,2pkl,2qpy,2z4j,2pio,2pip,2piq,2pir,2pit,2piu,2pix,1d2s
| ANDROGEN
|
| 6
| LG7
| 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
| C17H13N3O3
| 2ihq
| ANDROGEN
|
| 7
| HYQ
| REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE
| C20H18N2O4
| 1xnn
| ANDROGEN
|
| 8
| HFT
| HYDROXYFLUTAMIDE
| C11H11F3N2O4
| 2ax6
| ANDROGEN
|
| 9
| 8NH
| 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
| C14H12ClN3O3
| 2nw4
| ANDROGEN
|
| 10
| FHM
| S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
| C17H14F4N2O5
| 2ax7,2ax8,2axa
| ANDROGEN
|
| 11
| BHM
| (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
| C11H10BrF3N2O4
| 2ax9
| ANDROGEN
|
| 12
| I98
| R-BICALUTAMIDE
| C18H14F4N2O4S
| 1z95
| ANDROGEN
|
| 13
| CA4
| CYPROTERONE ACETATE
| C24H29ClO4
| 2oz7
| ANDROGEN
|
| 14
| ENM
| (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE
| C27H36F2O3
| 2pnu
| ANDROGEN
|
| 15
| LGD
| 6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(1H)-ONE
| C14H9F9N2O
| 2hvc
| ANDROGEN
|
| 16
| B5R
| (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano- 3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
| C18H13ClF4N2O3
| 3b5r
| ANDROGEN
|
| 17
| 3B6
| (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)- 2-hydroxy-2-methylpropanamide
| C18H14IN3O3
| 3b65
| ANDROGEN
|
| 18
| B66
| 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile
| C18H16F3N3O5
| 3b66
| ANDROGEN
|
| 19
| B67
| (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
| C17H10F8N2O5
| 3b67
| ANDROGEN
|
| 20
| B68
| (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
| C19H18F3N3O6
| 3b68
| ANDROGEN
|
| 21
| AON
| 5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL
| C19H32O2
| 1lhn
| ANDROGEN
|
| 22
| AOM
| 5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL
| C19H32O2
| 1lho
| ANDROGEN
|
| 23
| EST
| ESTRADIOL
| C18H24O2
| 1A52,1ERE,1G50,1GWR,1PCG,1QKT,1QKU,2OCF,2J7X
| ESTROGEN
|
| 24
| RAL
| RALOXIFENE
| C28H27NO4S
| 1ERR,2JFA,1QK
| ESTROGEN
|
| 25
| ZTW
| RALOXIFENE CORE
| C14H10O2S
| 1GWQ
| ESTROGEN
|
| 26
| ETC
| (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE- 2,8-DIOL
| C22H24O2
| 1L2I,1L2J
| ESTROGEN
|
| 27
| GW5
| (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID
| C25H22O2
| 1R5K
| ESTROGEN
|
| 28
| E4D
| (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL
| C27H29NO4S
| 1SJ0
| ESTROGEN
|
| 29
| PTI
| 2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
| C28H32N2O2
| 1UOM
| ESTROGEN
|
| 30
| 244
| [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN- 7-YL]ACETONITRILE
| C16H11NO3
| 1X7E
| ESTROGEN
|
| 31
| GEN
| GENISTEIN
| C15H10O5
| 1X7R,2QA8,1QKM,1X7J
| ESTROGEN
|
| 32
| AIH
| (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
| C28H31NO4S
| 1XP1
| ESTROGEN
|
| 33
| AIU
| (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN- 1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
| C28H31NO4S
| 1XP6
| ESTROGEN
|
| 34
| AIJ
| (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
| C27H29NO4S
| 1XP9
| ESTROGEN
|
| 35
| AIT
| (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
| C27H29NO4S
| 1XPC
| ESTROGEN
|
| 36
| AEJ
| (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL
| C29H33N3O
| 1XQC
| ESTROGEN
|
| 37
| CM4
| (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1YLETHOXY)PHENYL]CHROMAN-6-OL
| C28H31NO4
| 1YIM
| ESTROGEN
|
| 38
| CM3
| (2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
| C29H32FNO4
| 1YIN
| ESTROGEN
|
| 39
| 689
| 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
| C18H24O3
| 1ZKY
| ESTROGEN
|
| 40
| L4G
| 6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN- 1-YLETHOXY)PHENOXY]NAPHTHALEN-2-OL
| C30H31NO5S
| 2AYR
| ESTROGEN
|
| 41
| 458
| 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL- 3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
| C16H20O3
| 2BIV
| ESTROGEN
|
| 42
| 17M
| 17-METHYL-17-ALPHA-DIHYDROEQUILENIN
| C19H22O2
| 2B1Z
| ESTROGEN
|
| 43
| OHT
| 4-HYDROXYTAMOXIFEN
| C26H29NO2
| 2BJ4,2JF9,3ERT,2FSZ
| ESTROGEN
|
| 44
| 459
| 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL- 3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
| C17H24O3
| 2FAI
| ESTROGEN
|
| 45
| T3O
| 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON- 7-EN-2-YL]PHENOL
| C17H22O2
| 2G44
| ESTROGEN
|
| 46
| DRQ
| (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1- YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL
| C22H30O2
| 2G5O
| ESTROGEN
|
| 47
| I0G
| (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B- HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
| C18H18O3
| 2I0J,2I0G
| ESTROGEN
|
| 48
| IOG
| N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]- 2-[2-PHENYL-6-(2-PIPERIDIN-1-YLETHOXY)-1H- INDOL-3-YL]ACETAMIDE
| C33H39N3O3
| 2IOG
| ESTROGEN
|
| 49
| IOK
| N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]- 2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE
| C26H26N2O2
| 2IOK
| ESTROGEN
|
| 50
| C3D
| (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]- 5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL
| C28H31NO2
| 2OUZ
| ESTROGEN
|
| 51
| EZT
| (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA- 1(10),2,4-TRIENE-3,17-DIOL
| C27H29F3O2
| 2P15
| ESTROGEN
|
| 52
| WST
| (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B- HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL
| C18H18O3
| 2POG
| ESTROGEN
|
| 53
| A48
| 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL
| C26H29BF3NO
| 2Q6J
| ESTROGEN
|
| 54
| DC8
| (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)- 1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN- 8-OL
| C18H16F2O3
| 2Q70
| ESTROGEN
|
| 55
| KN2
| 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3- DIOL
| C13H10N2O3
| 2QA6
| ESTROGEN
|
| 56
| EI1
| 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5- OL
| C15H14N2O2
| 2QAB
| ESTROGEN
|
| 57
| JJ3
| (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
| C20H22O4
| 2QE4,2JJ3
| ESTROGEN
|
| 58
| EED
| (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL
| C20H28O3
| 2QGT
| ESTROGEN
|
| 59
| EES
| 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
| C13H9ClN2O2
| 2QGW
| ESTROGEN
|
| 60
| ODE
| DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)- 7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE
| C24H24O7
| 2QH6
| ESTROGEN
|
| 61
| HZ3
| dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)- 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
| C22H18O7
| 2QR9
| ESTROGEN
|
| 62
| 1HP
| 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin- 6-yl)phenol
| C13H12O
| 2QSE
| ESTROGEN
|
| 63
| PIQ
| 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE
| C13H12N4
| 2QXM
| ESTROGEN
|
| 64
| LLB
| [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien- 3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone
| C29H29NO4S
| 2R6W
| ESTROGEN
|
| 64
| LLC
| [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien- 3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
| C27H25NO4S
| 2R6Y
| ESTROGEN
|
| 66
| SAH
| S-ADENOSYL-L-HOMOCYSTEINE
| C14H20N6O5S
| 3CMB
| ESTROGEN
|
| 67
| DES
| DIETHYLSTILBESTROL
| C18H20O2
| 3ERD
| ESTROGEN
|
| 68
| AOE
| N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE
| C34H55NO3
| 1HJ1
| ESTROGEN
|
| 69
| E3O
| (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE- 3,16,17-TRIOL
| C18H24O3
| 2J7Y
| ESTROGEN
|
| 70
| MON
| 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}- 6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL
| C24H29ClN6OS
| 1NDE
| ESTROGEN
|
| 71
| 272
| 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL
| C13H9NO4
| 1U3Q
| ESTROGEN
|
| 72
| 338
| 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL
| C17H11NO3
| 1U3R
| ESTROGEN
|
| 73
| 797
| 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL
| C17H11NO3
| 1U3S
| ESTROGEN
|
| 74
| 397
| 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL
| C14H10O3
| 1U9E
| ESTROGEN
|
| 75
| 697
| 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN- 7-CARBONITRILE
| C15H9NO3
| 1X76
| ESTROGEN
|
| 76
| 244
| [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE
| C16H11NO3
| 1X78
| ESTROGEN
|
| 77
| 41
| 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3- BENZOXAZOL-5-OL
| C15H10FNO3
| 1X7B
| ESTROGEN
|
| 78
| 4NA
| 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL
| C16H11ClO2
| 1YY4
| ESTROGEN
|
| 79
| 196
| 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1- NAPHTHONITRILE
| C17H10FNO2
| 1YYE
| ESTROGEN
|
| 80
| 789
| 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H- INDEN-1-ONE
| C15H9BrO3
| 1ZAF
| ESTROGEN
|
| 81
| FBR
| (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a- tetrahydro-3H-fluoren-3-one
| C17H19Br
| 2GIU
| ESTROGEN
|
| 82
| 555
| 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME
| C17H13NO2
| 2NV7
| ESTROGEN
|
| 83
| DC8
| (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
| C18H16F2O3
| 2Z4B
| ESTROGEN
|
