BDBM32656 benzamidine- based compound, 5

SMILES: N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(N)=N

InChI Key: InChIKey=VZFTWWJAUZOJDH-MRTLOADZSA-N

Data: 1 KI  4 ITC

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 1 hit for monomerid = 32656   

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))	BDBM32656 (benzamidine- based compound, 5) Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(N)=N |r| Show InChI InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/t18-,19?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4	-11.4	n/a	n/a	n/a	n/a	n/a	7.4	25
Philipps-University Marburg					Assay Description Kinetic inhibition of human thrombin was determined photometrically at 405 nm using the chromogenic substrate Pefachrom tPa. Reactions were performed...				J Mol Biol 391: 552-64 (2009) Article DOI: 10.1016/j.jmb.2009.06.016 BindingDB Entry DOI: 10.7270/Q2RV0M1Z
					More data for this Ligand-Target Pair				3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 4 hits for monomerid = 32656

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Thrombin (Homo sapiens (Human))	BDBM32656 (benzamidine- based compound, 5)	GoogleScholar PDB	PC cid PC sid PDB		-11.0	-1.46	-9.58	n/a	7.80	25
Philipps-University Marburg					J Mol Biol 391: 552-64 (2009)
Thrombin (Homo sapiens (Human))	BDBM32656 (benzamidine- based compound, 5)	GoogleScholar PDB	PC cid PC sid PDB		-10.6	-0.954	-9.67	n/a	7.80	25
Philipps-University Marburg					J Mol Biol 391: 552-64 (2009)
Thrombin (Homo sapiens (Human))	BDBM32656 (benzamidine- based compound, 5)	GoogleScholar PDB	PC cid PC sid PDB		-11.0	-1.69	-9.34	n/a	7.80	25
Philipps-University Marburg					J Mol Biol 391: 552-64 (2009)
Thrombin (Homo sapiens (Human))	BDBM32656 (benzamidine- based compound, 5)	GoogleScholar PDB	PC cid PC sid PDB		-10.5	0.192	-10.7	n/a	7.80	25
Philipps-University Marburg					J Mol Biol 391: 552-64 (2009)