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3 similar compounds to monomer 50112086

Compile data set for download or QSAR
Wt: 470.5
BDBM50112083
Wt: 499.5
BDBM50403047
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Wt: 627.7
BDBM50432209
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50112083,50403047,50432209   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50432209
PNG
(BIBR-1048 | BIBR-1048-BS-RS1 | DABIGATRAN ETEXILAT...)
Show SMILES CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
Show InChI InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
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4.5n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 23: 2089-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.126
BindingDB Entry DOI: 10.7270/Q2HH6MF0
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50403047
PNG
(CHEMBL1231568)
Show SMILES CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c1ccccn1
Show InChI InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
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Article
PubMed
900n/an/an/an/an/an/an/an/a



caprotec bioanalytics GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2-mediated mitomycin C metabolism using NADH as cosubstrate incubated for 5 mins prior to NADH addition measured a...


J Med Chem 55: 3934-44 (2012)


Article DOI: 10.1021/jm3001339
BindingDB Entry DOI: 10.7270/Q25T3MNJ
More data for this
Ligand-Target Pair
Thrombin


(Oryctolagus cuniculus)
BDBM50432209
PNG
(BIBR-1048 | BIBR-1048-BS-RS1 | DABIGATRAN ETEXILAT...)
Show SMILES CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
Show InChI InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
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n/an/a 554n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of rabbit thrombin-induced platelet aggregation in rabbit platelet-rich plasma preincubated with rabbit liver microsomes for 4 hrs followe...


Bioorg Med Chem 25: 458-470 (2017)


Article DOI: 10.1016/j.bmc.2016.11.012
BindingDB Entry DOI: 10.7270/Q21J9CSQ
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50403047
PNG
(CHEMBL1231568)
Show SMILES CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c1ccccn1
Show InChI InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
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n/an/a 1.50E+3n/an/an/an/an/an/a



caprotec bioanalytics GmbH

Curated by ChEMBL


Assay Description
Displacement of (S)-N4-(4-(3-(2-((4-carbamimidoylphenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanamido)butyl)-...


J Med Chem 55: 3934-44 (2012)


Article DOI: 10.1021/jm3001339
BindingDB Entry DOI: 10.7270/Q25T3MNJ
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50403047
PNG
(CHEMBL1231568)
Show SMILES CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c1ccccn1
Show InChI InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
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PubMed
n/an/a 800n/an/an/an/an/an/a



caprotec bioanalytics GmbH

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant NQO2-mediated mitomycin C metabolism using NADH as cosubstrate incubated for 5 mins prior to NADH additio...


J Med Chem 55: 3934-44 (2012)


Article DOI: 10.1021/jm3001339
BindingDB Entry DOI: 10.7270/Q25T3MNJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50112083
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccc1
Show InChI InChI=1S/C26H26N6O3/c1-31-22-12-9-18(26(35)32(14-13-24(33)34)20-5-3-2-4-6-20)15-21(22)30-23(31)16-29-19-10-7-17(8-11-19)25(27)28/h2-12,15,29H,13-14,16H2,1H3,(H3,27,28)(H,33,34)
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Article
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n/an/a 5.40n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay


J Med Chem 45: 1757-66 (2002)


Article DOI: 10.1021/jm0109513
BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair