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Compile Data Set for Download or QSAR

Found 4836 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C19' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aromatase (CYP19)


(Homo sapiens (human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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PubMed
0.00110n/a 1.00E+3n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM92556
PNG
(Neoflavonoid, 8)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C18H16O7/c1-21-15-3-9(4-16(22-2)18(15)20)10-6-17(19)25-12-7-14-13(5-11(10)12)23-8-24-14/h3-5,7,10,20H,6,8H2,1-2H3
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PubMed
0.00182n/a 1.21E+4n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM92555
PNG
(Neoflavonoid, 7)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C19H18O7/c1-21-16-4-10(5-17(22-2)19(16)23-3)11-7-18(20)26-13-8-15-14(6-12(11)13)24-9-25-15/h4-6,8,11H,7,9H2,1-3H3
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PubMed
0.00216n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM92557
PNG
(Neoflavonoid, 9)
Show SMILES COc1cc(cc(OC)c1OC(C)=O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C20H18O8/c1-10(21)27-20-17(23-2)4-11(5-18(20)24-3)12-7-19(22)28-14-8-16-15(6-13(12)14)25-9-26-16/h4-6,8,12H,7,9H2,1-3H3
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0.00256n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM92559
PNG
(Neoflavonoid, 11)
Show SMILES COc1cc(OC)c2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C20H22O7/c1-22-12-8-14(23-2)19-13(10-18(21)27-15(19)9-12)11-6-16(24-3)20(26-5)17(7-11)25-4/h6-9,13H,10H2,1-5H3
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0.00425n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM92560
PNG
(Neoflavonoid, 19)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1S/C19H19NO6/c1-22-16-4-10(5-17(23-2)19(16)24-3)11-7-18(21)20-13-8-15-14(6-12(11)13)25-9-26-15/h4-6,8,11H,7,9H2,1-3H3,(H,20,21)
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0.00597n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM92558
PNG
(Neoflavonoid, 10)
Show SMILES COc1ccc2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C19H20O6/c1-21-12-5-6-13-14(10-18(20)25-15(13)9-12)11-7-16(22-2)19(24-4)17(8-11)23-3/h5-9,14H,10H2,1-4H3
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0.00838n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM92561
PNG
(Neoflavonoid, 20)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1S/C18H17NO6/c1-22-15-3-9(4-16(23-2)18(15)21)10-6-17(20)19-12-7-14-13(5-11(10)12)24-8-25-14/h3-5,7,10,21H,6,8H2,1-2H3,(H,19,20)
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PubMed
0.0118n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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PubMed
0.0200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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0.0500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50366125
PNG
(CHEMBL1957214)
Show SMILES c1sc(nc1-c1cccnc1)-c1ccncc1
Show InChI InChI=1S/C13H9N3S/c1-2-11(8-15-5-1)12-9-17-13(16-12)10-3-6-14-7-4-10/h1-9H
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0.0600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM10015
PNG
(2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
Show InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
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PubMed
0.130n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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PubMed
0.600n/an/an/an/an/an/an/an/a



Centre d'Etudes et de Recherche sur le Médicament de Normandie

Curated by ChEMBL


Assay Description
Inhibition constant for human aromatase cytochrome P450 19A1 activity


Bioorg Med Chem Lett 8: 1041-4 (1999)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50366128
PNG
(CHEMBL1957217)
Show SMILES COc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-7-10(4-6-16-13)14-17-12(9-19-14)11-3-2-5-15-8-11/h2-9H,1H3
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0.650n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM10044
PNG
((2S,15S)-15-methyl-2-[(methylsulfanyl)methyl]tetra...)
Show SMILES CSC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CCC21
Show InChI InChI=1S/C20H28O2S/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-13-11-14(21)7-10-20(13,17)12-23-2/h11,15-17H,3-10,12H2,1-2H3/t15?,16?,17?,19-,20+/m0/s1
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1n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Aromatase inhibitor potency as iron-binding-related type II difference spectrum


J Med Chem 34: 725-36 (1991)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50136071
PNG
(CHEMBL3753593)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34[C@@H]3CO3)[C@@H]1CCC2=O
Show InChI InChI=1/C20H26O3/c1-19-8-7-16-14(15(19)4-5-17(19)22)3-2-12-10-13(21)6-9-20(12,16)18-11-23-18/h10,14-16,18H,2-9,11H2,1H3/t14-,15-,16-,18-,19-,20+/s2
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1n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50011771
PNG
(13-Methyl-10-thiiranyl-1,6,7,8,9,10,11,12,13,14,15...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]34C3CS3)C1CCC2=O
Show InChI InChI=1S/C20H26O2S/c1-19-8-7-16-14(15(19)4-5-17(19)22)3-2-12-10-13(21)6-9-20(12,16)18-11-23-18/h10,14-16,18H,2-9,11H2,1H3/t14?,15?,16?,18?,19-,20-/m0/s1
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1n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 19A1


J Med Chem 33: 2933-42 (1990)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50014307
PNG
(10-Difluoromethyl-13-methyl-1,6,7,8,9,10,11,12,13,...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C(F)F)C1CCC2=O
Show InChI InChI=1S/C19H24F2O2/c1-18-8-7-15-13(14(18)4-5-16(18)23)3-2-11-10-12(22)6-9-19(11,15)17(20)21/h10,13-15,17H,2-9H2,1H3/t13?,14?,15?,18-,19+/m0/s1
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1n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 19A1


J Med Chem 33: 2933-42 (1990)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50011771
PNG
(13-Methyl-10-thiiranyl-1,6,7,8,9,10,11,12,13,14,15...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]34C3CS3)C1CCC2=O
Show InChI InChI=1S/C20H26O2S/c1-19-8-7-16-14(15(19)4-5-17(19)22)3-2-12-10-13(21)6-9-20(12,16)18-11-23-18/h10,14-16,18H,2-9,11H2,1H3/t14?,15?,16?,18?,19-,20-/m0/s1
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1n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human placental Cytochrome P450 19A1


J Med Chem 34: 1344-9 (1991)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM10044
PNG
((2S,15S)-15-methyl-2-[(methylsulfanyl)methyl]tetra...)
Show SMILES CSC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CCC21
Show InChI InChI=1S/C20H28O2S/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-13-11-14(21)7-10-20(13,17)12-23-2/h11,15-17H,3-10,12H2,1-2H3/t15?,16?,17?,19-,20+/m0/s1
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1n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 19A1


J Med Chem 33: 2933-42 (1990)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50014316
PNG
(7-(4-Azido-phenylsulfanyl)-10,13-dimethyl-1,6,7,8,...)
Show SMILES C[C@]12CCC3C(C1CCC2=O)[C@@H](CC1=CC(=O)CC[C@]31C)Sc1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C25H29N3O2S/c1-24-11-9-17(29)13-15(24)14-21(31-18-5-3-16(4-6-18)27-28-26)23-19-7-8-22(30)25(19,2)12-10-20(23)24/h3-6,13,19-21,23H,7-12,14H2,1-2H3/t19?,20?,21-,23?,24+,25+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 19A1


J Med Chem 33: 2933-42 (1990)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50136063
PNG
(CHEMBL3752102)
Show SMILES CCCC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1/C23H34O2/c1-4-5-6-15-13-17-18-7-8-21(25)23(18,3)12-10-19(17)22(2)11-9-16(24)14-20(15)22/h14-15,17-19H,4-13H2,1-3H3/t15-,17+,18+,19+,22-,23+/s2
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1.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50136057
PNG
(CHEMBL3752661)
Show SMILES CC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1/C21H30O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h12-13,15-17H,4-11H2,1-3H3/t13-,15+,16+,17+,20-,21+/s2
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1.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50136000
PNG
(CHEMBL3754220)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1/C20H28O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16H,4-10H2,1-3H3/t12-,14+,15+,16+,19-,20+/s2
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1.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135998
PNG
(CHEMBL3752668)
Show SMILES CCCC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1/C23H34O2/c1-4-5-6-15-13-17-18-7-8-21(25)23(18,3)12-10-19(17)22(2)11-9-16(24)14-20(15)22/h14-15,17-19H,4-13H2,1-3H3/t15-,17-,18-,19-,22+,23-/s2
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1.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041376
PNG
((R)-6-Ethyl-10,13-dimethyl-1,6,7,8,9,10,11,12,13,1...)
Show SMILES CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C21H30O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h12-13,15-17H,4-11H2,1-3H3/t13-,15?,16?,17?,20?,21?/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome Cytochrome P450 19A1


J Med Chem 37: 1312-9 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135997
PNG
(CHEMBL3754471)
Show SMILES C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1/C20H28O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16H,4-10H2,1-3H3/t12-,14-,15-,16-,19+,20-/s2
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1.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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1.5n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Aromatase inhibitor potency as iron-binding-related type II difference spectrum


J Med Chem 34: 725-36 (1991)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50405683
PNG
(CHEMBL174909)
Show SMILES CCCCN1C(=O)C2CC2(C1=O)c1ccc(N)cc1
Show InChI InChI=1S/C15H18N2O2/c1-2-3-8-17-13(18)12-9-15(12,14(17)19)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Apparent inhibition constant (Ki) for cytochrome P450 19A1 with androstenedione


J Med Chem 31: 971-6 (1988)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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1.5n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 19A1


J Med Chem 33: 2933-42 (1990)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50254017
PNG
(6-((4-fluorophenyl)(1H-imidazol-1-yl)methyl)benzo[...)
Show SMILES Oc1cc2OCOc2cc1C(c1ccc(F)cc1)n1ccnc1
Show InChI InChI=1S/C17H13FN2O3/c18-12-3-1-11(2-4-12)17(20-6-5-19-9-20)13-7-15-16(8-14(13)21)23-10-22-15/h1-9,17,21H,10H2
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1.90n/an/an/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burk plot in presence of NADPH


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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2.20n/an/an/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burk plot in presence of NADPH


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50014299
PNG
(2,2,10,13-Tetramethyl-1,6,7,8,9,10,11,12,13,14,15,...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)C(C)(C)C[C@]34C)C1CCC2=O
Show InChI InChI=1S/C21H30O2/c1-19(2)12-21(4)13(11-18(19)23)5-6-14-15-7-8-17(22)20(15,3)10-9-16(14)21/h11,14-16H,5-10,12H2,1-4H3/t14?,15?,16?,20-,21-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 19A1


J Med Chem 33: 2933-42 (1990)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135970
PNG
(CHEMBL3752341)
Show SMILES CCCCCCCC1=C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Show InChI InChI=1/C26H36O2/c1-4-5-6-7-8-9-18-16-20-21-10-11-24(28)26(21,3)15-13-22(20)25(2)14-12-19(27)17-23(18)25/h12,14,16-17,20-22H,4-11,13,15H2,1-3H3/t20-,21-,22-,25+,26-/s2
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2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50421878
PNG
(CHEMBL2311178)
Show SMILES C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135916
PNG
(CHEMBL3752165)
Show SMILES CC1=C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Show InChI InChI=1/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,10-11,14-16H,4-5,7,9H2,1-3H3/t14-,15-,16-,19+,20-/s2
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2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135918
PNG
(CHEMBL3753803)
Show SMILES CCCC1=C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Show InChI InChI=1/C22H28O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h8,10,12-13,16-18H,4-7,9,11H2,1-3H3/t16-,17-,18-,21+,22-/s2
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2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135921
PNG
(CHEMBL3752011)
Show SMILES CCCCC1=C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Show InChI InChI=1/C23H30O2/c1-4-5-6-15-13-17-18-7-8-21(25)23(18,3)12-10-19(17)22(2)11-9-16(24)14-20(15)22/h9,11,13-14,17-19H,4-8,10,12H2,1-3H3/t17-,18-,19-,22+,23-/s2
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2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135922
PNG
(CHEMBL3752619)
Show SMILES CCCCCC1=C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Show InChI InChI=1/C24H32O2/c1-4-5-6-7-16-14-18-19-8-9-22(26)24(19,3)13-11-20(18)23(2)12-10-17(25)15-21(16)23/h10,12,14-15,18-20H,4-9,11,13H2,1-3H3/t18-,19-,20-,23+,24-/s2
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2.5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135969
PNG
(CHEMBL3752315)
Show SMILES CCCCCCC1=C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Show InChI InChI=1/C25H34O2/c1-4-5-6-7-8-17-15-19-20-9-10-23(27)25(20,3)14-12-21(19)24(2)13-11-18(26)16-22(17)24/h11,13,15-16,19-21H,4-10,12,14H2,1-3H3/t19-,20-,21-,24+,25-/s2
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The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135917
PNG
(CHEMBL3754546)
Show SMILES CCC1=C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Show InChI InChI=1/C21H26O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h7,9,11-12,15-17H,4-6,8,10H2,1-3H3/t15-,16-,17-,20+,21-/s2
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The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135858
PNG
(CHEMBL3754366)
Show SMILES CCCCCCCC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1/C27H42O2/c1-4-5-6-7-8-9-10-19-17-21-22-11-12-25(29)27(22,3)16-14-23(21)26(2)15-13-20(28)18-24(19)26/h18-19,21-23H,4-17H2,1-3H3/t19-,21+,22+,23+,26-,27+/s2
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2.80n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135857
PNG
(CHEMBL3754285)
Show SMILES CCCCCC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1/C25H38O2/c1-4-5-6-7-8-17-15-19-20-9-10-23(27)25(20,3)14-12-21(19)24(2)13-11-18(26)16-22(17)24/h16-17,19-21H,4-15H2,1-3H3/t17-,19+,20+,21+,24-,25+/s2
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PubMed
2.80n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135799
PNG
(CHEMBL3752650)
Show SMILES CCCCC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1/C24H36O2/c1-4-5-6-7-16-14-18-19-8-9-22(26)24(19,3)13-11-20(18)23(2)12-10-17(25)15-21(16)23/h15-16,18-20H,4-14H2,1-3H3/t16-,18+,19+,20+,23-,24+/s2
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PubMed
2.80n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50014310
PNG
(13-Methyl-10-vinyl-1,6,7,8,9,10,11,12,13,14,15,16-...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C=C)C1CCC2=O
Show InChI InChI=1S/C20H26O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h3,12,15-17H,1,4-11H2,2H3/t15?,16?,17?,19-,20-/m0/s1
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3n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 19A1


J Med Chem 33: 2933-42 (1990)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM9955
PNG
((8S)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{1...)
Show SMILES C[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
Show InChI InChI=1S/C20H30O/c1-13-12-14-16-7-8-18(21)20(16,3)11-9-17(14)19(2)10-5-4-6-15(13)19/h6,13-14,16-17H,4-5,7-12H2,1-3H3/t13-,14?,16?,17?,19?,20?/m0/s1
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Article
PubMed
3.10 -50.5 37n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50135862
PNG
(CHEMBL3751881)
Show SMILES C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12
Show InChI InChI=1/C20H30O/c1-13-12-14-16-7-8-18(21)20(16,3)11-9-17(14)19(2)10-5-4-6-15(13)19/h6,13-14,16-17H,4-5,7-12H2,1-3H3/t13-,14-,16-,17-,19-,20-/s2
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3.10n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50366129
PNG
(CHEMBL1957218)
Show SMILES Cc1cnccc1-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3S/c1-10-7-16-6-4-12(10)14-17-13(9-18-14)11-3-2-5-15-8-11/h2-9H,1H3
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3.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM9989
PNG
((2S,6S,15S)-6-hydroxy-2-(hydroxymethyl)-15-methylt...)
Show SMILES C[C@]12CCC3C(CC=C4[C@@H](O)CCC[C@]34CO)C1CCC2=O
Show InChI InChI=1S/C19H28O3/c1-18-10-8-14-12(13(18)6-7-17(18)22)4-5-15-16(21)3-2-9-19(14,15)11-20/h5,12-14,16,20-21H,2-4,6-11H2,1H3/t12?,13?,14?,16-,18-,19-/m0/s1
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PubMed
3.40 -50.3 31n/an/an/an/a7.537



Tohoku Pharmaceutical University



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50136076
PNG
(CHEMBL3752403)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34[C@H]3CN3)[C@@H]1CC[C@@H]2O
Show InChI InChI=1/C20H29NO2/c1-19-8-7-16-14(15(19)4-5-18(19)23)3-2-12-10-13(22)6-9-20(12,16)17-11-21-17/h10,14-18,21,23H,2-9,11H2,1H3/t14-,15-,16-,17+,18-,19-,20+/s2
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3.40n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)


Eur J Med Chem 105: 1-38 (2015)

More data for this
Ligand-Target Pair
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