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BDBM12800 2,2,2-trifluoroacetic acid; N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide::5-Amidinobenzo[b]thiophene 3

SMILES: NC(=N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1

InChI Key: InChIKey=XQGUFFSRHKRUOB-UHFFFAOYNA-N

Data: 2 KI

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 2 hits for monomerid = 12800   
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 IX


(Homo sapiens (Human))
BDBM12800
PNG
(2,2,2-trifluoroacetic acid; N-[4-(1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1/C31H25N5OS/c32-30(33)21-10-15-29-24(17-21)26(18-38-29)25(16-20-6-2-1-3-7-20)31(37)35-22-11-13-23(14-12-22)36-19-34-27-8-4-5-9-28(27)36/h1-15,17-19,25H,16H2,(H3,32,33)(H,35,37)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
98n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 15: 29-35 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.045
BindingDB Entry DOI: 10.7270/Q2K072H3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12800
PNG
(2,2,2-trifluoroacetic acid; N-[4-(1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1/C31H25N5OS/c32-30(33)21-10-15-29-24(17-21)26(18-38-29)25(16-20-6-2-1-3-7-20)31(37)35-22-11-13-23(14-12-22)36-19-34-27-8-4-5-9-28(27)36/h1-15,17-19,25H,16H2,(H3,32,33)(H,35,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
120 -9.34n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 15: 29-35 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.045
BindingDB Entry DOI: 10.7270/Q2K072H3
More data for this
Ligand-Target Pair