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BDBM50215994 CHEMBL247743::cis-4-((2-methylquinolin-4-yl)methoxy)-N-(1-(methylsulfonyl)-4-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-3-yl)benzamide

SMILES: Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CN(CC[C@@H]2c2n[nH]c(=S)[nH]2)S(C)(=O)=O)c2ccccc2n1

InChI Key: InChIKey=QOMQSCJPJZHYPI-JTHBVZDNSA-N

Data: 5 KI  1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50215994   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50215994
PNG
(CHEMBL247743 | cis-4-((2-methylquinolin-4-yl)metho...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CN(CC[C@@H]2c2n[nH]c(=S)[nH]2)S(C)(=O)=O)c2ccccc2n1
Show InChI InChI=1S/C26H28N6O4S2/c1-16-13-18(20-5-3-4-6-22(20)27-16)15-36-19-9-7-17(8-10-19)25(33)28-23-14-32(38(2,34)35)12-11-21(23)24-29-26(37)31-30-24/h3-10,13,21,23H,11-12,14-15H2,1-2H3,(H,28,33)(H2,29,30,31,37)/t21-,23+/m0/s1
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>3.33E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem Lett 17: 4678-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.100
BindingDB Entry DOI: 10.7270/Q2H41R4X
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50215994
PNG
(CHEMBL247743 | cis-4-((2-methylquinolin-4-yl)metho...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CN(CC[C@@H]2c2n[nH]c(=S)[nH]2)S(C)(=O)=O)c2ccccc2n1
Show InChI InChI=1S/C26H28N6O4S2/c1-16-13-18(20-5-3-4-6-22(20)27-16)15-36-19-9-7-17(8-10-19)25(33)28-23-14-32(38(2,34)35)12-11-21(23)24-29-26(37)31-30-24/h3-10,13,21,23H,11-12,14-15H2,1-2H3,(H,28,33)(H2,29,30,31,37)/t21-,23+/m0/s1
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>4.50E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP3


Bioorg Med Chem Lett 17: 4678-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.100
BindingDB Entry DOI: 10.7270/Q2H41R4X
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50215994
PNG
(CHEMBL247743 | cis-4-((2-methylquinolin-4-yl)metho...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CN(CC[C@@H]2c2n[nH]c(=S)[nH]2)S(C)(=O)=O)c2ccccc2n1
Show InChI InChI=1S/C26H28N6O4S2/c1-16-13-18(20-5-3-4-6-22(20)27-16)15-36-19-9-7-17(8-10-19)25(33)28-23-14-32(38(2,34)35)12-11-21(23)24-29-26(37)31-30-24/h3-10,13,21,23H,11-12,14-15H2,1-2H3,(H,28,33)(H2,29,30,31,37)/t21-,23+/m0/s1
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>5.03E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 17: 4678-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.100
BindingDB Entry DOI: 10.7270/Q2H41R4X
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50215994
PNG
(CHEMBL247743 | cis-4-((2-methylquinolin-4-yl)metho...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CN(CC[C@@H]2c2n[nH]c(=S)[nH]2)S(C)(=O)=O)c2ccccc2n1
Show InChI InChI=1S/C26H28N6O4S2/c1-16-13-18(20-5-3-4-6-22(20)27-16)15-36-19-9-7-17(8-10-19)25(33)28-23-14-32(38(2,34)35)12-11-21(23)24-29-26(37)31-30-24/h3-10,13,21,23H,11-12,14-15H2,1-2H3,(H,28,33)(H2,29,30,31,37)/t21-,23+/m0/s1
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>6.02E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP12


Bioorg Med Chem Lett 17: 4678-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.100
BindingDB Entry DOI: 10.7270/Q2H41R4X
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50215994
PNG
(CHEMBL247743 | cis-4-((2-methylquinolin-4-yl)metho...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CN(CC[C@@H]2c2n[nH]c(=S)[nH]2)S(C)(=O)=O)c2ccccc2n1
Show InChI InChI=1S/C26H28N6O4S2/c1-16-13-18(20-5-3-4-6-22(20)27-16)15-36-19-9-7-17(8-10-19)25(33)28-23-14-32(38(2,34)35)12-11-21(23)24-29-26(37)31-30-24/h3-10,13,21,23H,11-12,14-15H2,1-2H3,(H,28,33)(H2,29,30,31,37)/t21-,23+/m0/s1
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>6.37E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP7


Bioorg Med Chem Lett 17: 4678-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.100
BindingDB Entry DOI: 10.7270/Q2H41R4X
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50215994
PNG
(CHEMBL247743 | cis-4-((2-methylquinolin-4-yl)metho...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CN(CC[C@@H]2c2n[nH]c(=S)[nH]2)S(C)(=O)=O)c2ccccc2n1
Show InChI InChI=1S/C26H28N6O4S2/c1-16-13-18(20-5-3-4-6-22(20)27-16)15-36-19-9-7-17(8-10-19)25(33)28-23-14-32(38(2,34)35)12-11-21(23)24-29-26(37)31-30-24/h3-10,13,21,23H,11-12,14-15H2,1-2H3,(H,28,33)(H2,29,30,31,37)/t21-,23+/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of porcine TACE


Bioorg Med Chem Lett 17: 4678-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.100
BindingDB Entry DOI: 10.7270/Q2H41R4X
More data for this
Ligand-Target Pair