BDBM13897 2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-hydroxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium::3-amidinobenzylindole carboxamide 82::CHEMBL306300
SMILES: C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(O)ccc3n2Cc2cccc(c2)C(N)=N)cc1
InChI Key: InChIKey=RGYKPQLGQPKIEZ-UHFFFAOYSA-O
Data: 4 KI
PDB links: 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Coagulation factor X (Homo sapiens (Human)) | BDBM13897 (2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylph...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Aventis Pharma Deutschland GmbH | Assay Description The inhibitory effect of test compound for human fXa was determined by using the chromogenic substrates S-2765. The hydrolysis rates of chromogenic s... | J Med Chem 45: 2749-69 (2002) Article DOI: 10.1021/jm0111346 BindingDB Entry DOI: 10.7270/Q27H1GTW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Coagulation factor X (Homo sapiens (Human)) | BDBM13897 (2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylph...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Aventis Pharma Curated by ChEMBL | Assay Description Inhibitory activity against serine protease factor Xa (fXa) was determined | Bioorg Med Chem Lett 11: 227-30 (2001) BindingDB Entry DOI: 10.7270/Q2KD1X68 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM13897 (2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylph...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.19E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Aventis Pharma Deutschland GmbH | Assay Description The inhibitory effect of test compound for human thrombin was determined by using the chromogenic substrates S-2366. The hydrolysis rates of chromoge... | J Med Chem 45: 2749-69 (2002) Article DOI: 10.1021/jm0111346 BindingDB Entry DOI: 10.7270/Q27H1GTW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM13897 (2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylph...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Aventis Pharma Curated by ChEMBL | Assay Description Inhibitory activity against thrombin was determined | Bioorg Med Chem Lett 11: 227-30 (2001) BindingDB Entry DOI: 10.7270/Q2KD1X68 | |||||||||||
More data for this Ligand-Target Pair |