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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 6 entry = 50034167   
Target/Host
(Institution)
LigandTarget/Host
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 3A


(Homo sapiens (Human))
BDBM50358174
PNG
(CHEMBL1921855)
Show SMILES O=C(Nc1ccc(cc1)N1S(=O)(=O)c2ccccc2S1(=O)=O)c1ccccn1
Show InChI InChI=1S/C18H13N3O5S2/c22-18(15-5-3-4-12-19-15)20-13-8-10-14(11-9-13)21-27(23,24)16-6-1-2-7-17(16)28(21,25)26/h1-12H,(H,20,22)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as substrate


J Med Chem 54: 7639-47 (2011)


Article DOI: 10.1021/jm200956q
BindingDB Entry DOI: 10.7270/Q25Q4WHD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50358179
PNG
(CHEMBL1921961)
Show SMILES Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(NC(=O)c2ccccn2)cc1Cl |r,wU:3.3,5.4,c:6,(-.76,-35.66,;.38,-36.71,;1.89,-36.4,;2.67,-35.09,;2.65,-36.63,;4.17,-37.76,;4.95,-36.44,;4.2,-35.1,;2.64,-37.74,;1.61,-38.88,;1.92,-40.39,;.21,-38.24,;-1.11,-39.04,;-2.45,-38.29,;-3.77,-39.09,;-3.75,-40.63,;-5.07,-41.42,;-6.42,-40.67,;-6.44,-39.13,;-7.74,-41.46,;-7.71,-43,;-9.03,-43.8,;-10.38,-43.05,;-10.4,-41.51,;-9.08,-40.72,;-2.4,-41.38,;-1.08,-40.59,;.27,-41.33,)|
Show InChI InChI=1S/C21H16ClN3O3/c22-14-10-13(24-19(26)15-3-1-2-8-23-15)6-7-16(14)25-20(27)17-11-4-5-12(9-11)18(17)21(25)28/h1-8,10-12,27-28H,9H2,(H,24,26)/t11-,12+
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as substrate


J Med Chem 54: 7639-47 (2011)


Article DOI: 10.1021/jm200956q
BindingDB Entry DOI: 10.7270/Q25Q4WHD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50293721
PNG
(CHEMBL562551 | N-(4-chloro-3-methoxyphenyl)picolin...)
Show SMILES COc1cc(NC(=O)c2ccccn2)ccc1Cl
Show InChI InChI=1S/C13H11ClN2O2/c1-18-12-8-9(5-6-10(12)14)16-13(17)11-4-2-3-7-15-11/h2-8H,1H3,(H,16,17)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as substrate


J Med Chem 54: 7639-47 (2011)


Article DOI: 10.1021/jm200956q
BindingDB Entry DOI: 10.7270/Q25Q4WHD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM55094
PNG
(N-[3-chloro-4-(2,5-diketo-3-phenyl-pyrrolidino)phe...)
Show SMILES Oc1cc(c(O)n1-c1ccc(NC(=O)c2ccccn2)cc1Cl)-c1ccccc1 |(3.08,3.07,;4.54,3.55,;5.02,5.01,;6.56,5.01,;7.04,3.55,;8.5,3.07,;5.79,2.64,;5.79,1.1,;7.12,.33,;7.12,-1.21,;5.79,-1.98,;5.79,-3.52,;7.12,-4.29,;8.46,-3.52,;7.12,-5.83,;8.46,-6.6,;8.46,-8.14,;7.12,-8.91,;5.79,-8.14,;5.79,-6.6,;4.46,-1.21,;4.46,.33,;3.12,1.1,;7.47,6.26,;9,6.1,;9.9,7.34,;9.28,8.75,;7.74,8.91,;6.84,7.66,)|
Show InChI InChI=1S/C22H16ClN3O3/c23-17-12-15(25-21(28)18-8-4-5-11-24-18)9-10-19(17)26-20(27)13-16(22(26)29)14-6-2-1-3-7-14/h1-13,27,29H,(H,25,28)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as substrate


J Med Chem 54: 7639-47 (2011)


Article DOI: 10.1021/jm200956q
BindingDB Entry DOI: 10.7270/Q25Q4WHD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM55093
PNG
(N-[3-chloro-4-(1,3-diketo-2-azaspiro[4.5]decan-2-y...)
Show SMILES Clc1cc(NC(=O)c2ccccn2)ccc1N1C(=O)CC2(CCCCC2)C1=O
Show InChI InChI=1S/C21H20ClN3O3/c22-15-12-14(24-19(27)16-6-2-5-11-23-16)7-8-17(15)25-18(26)13-21(20(25)28)9-3-1-4-10-21/h2,5-8,11-12H,1,3-4,9-10,13H2,(H,24,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as substrate


J Med Chem 54: 7639-47 (2011)


Article DOI: 10.1021/jm200956q
BindingDB Entry DOI: 10.7270/Q25Q4WHD
More data for this
Ligand-Target Pair