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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 21' 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
Cytochrome P450 21


(Homo sapiens)
BDBM50156282
PNG
(CHEMBL3780847)
Show SMILES C[C@]12CCC3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2c1cccnc1
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PubMed
n/an/a 1.05E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP21A2 in human H295R cells using hydroxy progesterone as substrate incubated for 120 mins by LC-MS method


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens)
BDBM50004442
PNG
((2S,4S)-ketoconazole | 1-acetyl-4-(4-{[(2S,4S)-2-(...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1
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n/an/a 4.46E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of Progesterone 21-hydroxylase cytochrome P450 21


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens)
BDBM50004441
PNG
((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1
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n/an/a 6.57E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of Progesterone 21-hydroxylase cytochrome P450 21


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens)
BDBM50391846
PNG
(CHEMBL2147041 | US9133160, 31)
Show SMILES Cc1ccncc1-c1cccc2n(CC(F)(F)F)cnc12
Show InChI InChI=1S/C15H12F3N3/c1-10-5-6-19-7-12(10)11-3-2-4-13-14(11)20-9-21(13)8-15(16,17)18/h2-7,9H,8H2,1H3
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n/an/a>7.50E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP21A2 in human H295R cells using hydroxy progesterone as substrate incubated for 120 mins by LC-MS method


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens)
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 9.01E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of Progesterone 21-hydroxylase cytochrome P450 21


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens)
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 9.01E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of Progesterone 21-hydroxylase cytochrome P450 21


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens)
BDBM50092153
PNG
(CHEMBL3582478)
Show SMILES CC(C)(O)c1cncc(c1)-c1nc2ccc(F)cc2n1C1CC1
Show InChI InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28?,35-,36-,37+,38-,39-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens)
BDBM50092142
PNG
(CHEMBL3582477)
Show SMILES CC(C)(O)c1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,8+,9-,10+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens)
BDBM50092139
PNG
(CHEMBL3582472)
Show SMILES Fc1cncc(c1)-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C15H10F3N3/c16-9-3-8(6-19-7-9)15-20-13-4-11(17)12(18)5-14(13)21(15)10-1-2-10/h3-7,10H,1-2H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens)
BDBM50092137
PNG
(CHEMBL3582481)
Show SMILES Cc1c(F)cncc1-c1nc2cc(F)c(F)cc2n1C1CC1
Show InChI InChI=1S/C16H12F3N3/c1-8-10(6-20-7-13(8)19)16-21-14-4-11(17)12(18)5-15(14)22(16)9-2-3-9/h4-7,9H,2-3H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay


Citation and Details
More data for this
Ligand-Target Pair