BDBM32657 benzamidine- based compound, 6

SMILES: N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(N)=N

InChI Key: InChIKey=ODAPDZPYLPTJOD-XSWBTSGESA-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 = 32657   

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))	BDBM32657 (benzamidine- based compound, 6) Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(N)=N |r| Show InChI InChI=1S/C28H31N5O2/c29-25(24(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28(35)33-17-7-12-23(33)27(34)32-18-19-13-15-22(16-14-19)26(30)31/h1-6,8-11,13-16,23-25H,7,12,17-18,29H2,(H3,30,31)(H,32,34)/t23?,25-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.100	-13.6	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 = 32657

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))	BDBM32657 (benzamidine- based compound, 6)	GoogleScholar PDB	PC cid PC sid PDB		-11.6	-0.214	-11.3	n/a	7.80	25
Philipps-University Marburg					J Mol Biol 391: 552-64 (2009)
Thrombin (Homo sapiens (Human))	BDBM32657 (benzamidine- based compound, 6)	GoogleScholar PDB	PC cid PC sid PDB		-11.3	-0.812	-10.5	n/a	7.80	25
Philipps-University Marburg					J Mol Biol 391: 552-64 (2009)
Thrombin (Homo sapiens (Human))	BDBM32657 (benzamidine- based compound, 6)	GoogleScholar PDB	PC cid PC sid PDB		-12.5	-1.64	-10.8	n/a	7.80	25
Philipps-University Marburg					J Mol Biol 391: 552-64 (2009)
Thrombin (Homo sapiens (Human))	BDBM32657 (benzamidine- based compound, 6)	GoogleScholar PDB	PC cid PC sid PDB		-11.1	-1.36	-9.74	n/a	7.80	25
Philipps-University Marburg					J Mol Biol 391: 552-64 (2009)