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SMILES: COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1

InChI Key: InChIKey=AXXYATYQRMPQSN-QUGAMOGWSA-N

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50541586   
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
Coagulation factor XI


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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0.260n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00613
BindingDB Entry DOI: 10.7270/Q20005Z7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human activated protein C using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Chymotrypsinogen B2


(Homo sapiens)
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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20n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human chymotrypsin by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human factor-12a using H-(D)-CHT-Gly-ArgpNA substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human factor-7a using H-(D)-Ile-Pro-Arg-pNA substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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4.10E+3n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human tissue-type plasminogen activator using methyl-sulfonyl-D-cyclohexylalanyl-Gly-Arg-pNA substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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>6.00E+3n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-(D)-Pro-Phe-Arg-pNA substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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>9.00E+3n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human factor-10a using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-pNA substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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>1.30E+4n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using pyro-Glu-Pro-Arg-pNA(para-nitroaniline substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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>1.50E+4n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human tissue-type plasminogen activator using H-(D)-Val-Leu-Lys-pNA substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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>1.50E+4n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human urokinase using pyro-Glu-Gly-Arg-pNA substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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>2.10E+4n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-(D)-Val-Leu-Lys-pNA substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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>2.70E+4n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human factor-9a using Methyl-sulfonyl-D-cyclohexylglycyl-Gly-Arg-AMC substrate by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))
BDBM50541586
PNG
(CHEMBL4638245)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein-1 by spectrophotometry


J Med Chem 63: 7226-7242 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00464
BindingDB Entry DOI: 10.7270/Q2J67MHG
More data for this
Ligand-Target Pair