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PubMed code 27564532

Compile data set for download or QSAR
Found 3 hits of Enzyme Inhibition Constant Data   
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
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50198324
PNG
(CHEMBL3933212)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)O[C@H](C)C(F)(F)F)C2CCCCC2)C(=O)N[C@@]2(C[C@H]2C2CC2)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C37H45ClF3N5O9S/c1-19(37(39,40)41)54-35(50)43-30(21-6-4-3-5-7-21)33(48)46-18-23(55-32-26-14-22(38)10-13-25(26)29(53-2)17-42-32)15-28(46)31(47)44-36(16-27(36)20-8-9-20)34(49)45-56(51,52)24-11-12-24/h10,13-14,17,19-21,23-24,27-28,30H,3-9,11-12,15-16,18H2,1-2H3,(H,43,50)(H,44,47)(H,45,49)/t19-,23-,27+,28+,30+,36-/m1/s1
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.25E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp assay


J Med Chem 59: 8042-60 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00821
BindingDB Entry DOI: 10.7270/Q21J9CR8
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50198324
PNG
(CHEMBL3933212)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)O[C@H](C)C(F)(F)F)C2CCCCC2)C(=O)N[C@@]2(C[C@H]2C2CC2)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C37H45ClF3N5O9S/c1-19(37(39,40)41)54-35(50)43-30(21-6-4-3-5-7-21)33(48)46-18-23(55-32-26-14-22(38)10-13-25(26)29(53-2)17-42-32)15-28(46)31(47)44-36(16-27(36)20-8-9-20)34(49)45-56(51,52)24-11-12-24/h10,13-14,17,19-21,23-24,27-28,30H,3-9,11-12,15-16,18H2,1-2H3,(H,43,50)(H,44,47)(H,45,49)/t19-,23-,27+,28+,30+,36-/m1/s1
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Article
PubMed
n/an/a 2.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase


J Med Chem 59: 8042-60 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00821
BindingDB Entry DOI: 10.7270/Q21J9CR8
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50198325
PNG
(CHEMBL3941014)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)O[C@@H]2C[C@@H]3C[C@@H]3C2)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C2CC2)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C38H48ClN5O9S/c1-37(2,3)31(41-36(48)53-23-12-20-11-21(20)13-23)34(46)44-18-24(52-33-27-14-22(39)7-10-26(27)30(51-4)17-40-33)15-29(44)32(45)42-38(16-28(38)19-5-6-19)35(47)43-54(49,50)25-8-9-25/h7,10,14,17,19-21,23-25,28-29,31H,5-6,8-9,11-13,15-16,18H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/t20-,21+,23+,24-,28+,29+,31-,38-/m1/s1
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n/an/an/an/a 2.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 59: 8042-60 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00821
BindingDB Entry DOI: 10.7270/Q21J9CR8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%