BDBM50307871 (S)-1-((R)-2-aminobutanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide dihydrochloride::CHEMBL597202

SMILES: CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N

InChI Key: InChIKey=YHAMQFKGUUSJMU-KGLIPLIRSA-N

Data: 3 KI  1 Kd

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 4 hits for monomerid = 50307871   

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
Prothrombin (Homo sapiens (Human))	BDBM50307871 ((S)-1-((R)-2-aminobutanoyl)-N-(4-carbamimidoylbenz...) Show SMILES CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r| Show InChI InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay				Eur J Med Chem 96: 405-24 (2015) Article DOI: 10.1016/j.ejmech.2015.03.059 BindingDB Entry DOI: 10.7270/Q2474CMD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50307871 ((S)-1-((R)-2-aminobutanoyl)-N-(4-carbamimidoylbenz...) Show SMILES CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r| Show InChI InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Binding affinity to human thrombin by standard kinetic photometric assay				J Med Chem 53: 2126-35 (2010) Article DOI: 10.1021/jm9016416 BindingDB Entry DOI: 10.7270/Q2VT1S7P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50307871 ((S)-1-((R)-2-aminobutanoyl)-N-(4-carbamimidoylbenz...) Show SMILES CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r| Show InChI InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Binding affinity to thrombin (unknown origin)				J Med Chem 58: 6960-71 (2015) BindingDB Entry DOI: 10.7270/Q26M38M6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50307871 ((S)-1-((R)-2-aminobutanoyl)-N-(4-carbamimidoylbenz...) Show SMILES CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r| Show InChI InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry				J Med Chem 58: 6960-71 (2015) BindingDB Entry DOI: 10.7270/Q26M38M6
					More data for this Ligand-Target Pair				3D Structure (crystal)