BDBM50062386 CHEMBL3397425

SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=FYFIRQZQOOXDQJ-DFPZCSGRSA-N

Data: 1 Kd

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 = 50062386   

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
Thiol:disulfide interchange protein DsbA (Escherichia coli (strain K12))	BDBM50062386 (CHEMBL3397425) Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C49H65N11O13S/c1-25(42(66)58-40(27(3)61)48(72)57-36(24-74)45(69)55-35(22-39(63)64)44(68)54-33(41(50)65)20-29-12-6-5-7-13-29)52-43(67)34(21-30-23-51-32-15-9-8-14-31(30)32)56-47(71)38-17-11-19-60(38)49(73)26(2)53-46(70)37-16-10-18-59(37)28(4)62/h5-9,12-15,23,25-27,33-38,40,51,61,74H,10-11,16-22,24H2,1-4H3,(H2,50,65)(H,52,67)(H,53,70)(H,54,68)(H,55,69)(H,56,71)(H,57,72)(H,58,66)(H,63,64)/t25-,26-,27+,33-,34-,35-,36-,37-,38-,40-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay				J Med Chem 58: 577-87 (2015) Article DOI: 10.1021/jm500955s BindingDB Entry DOI: 10.7270/Q2BP04GJ
					More data for this Ligand-Target Pair