BDBM50406749 CHEMBL2028979

SMILES: N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N1[C@@H](CC2CCCCC12)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Key: InChIKey=DHNTXOZYACLFNG-ZGAVVQICSA-N

Data: 1 KI

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 = 50406749   

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
B2 bradykinin receptor (Cavia porcellus)	BDBM50406749 (CHEMBL2028979) Show SMILES N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N1[C@@H](CC2CCCCC12)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C60H91N19O12/c61-38(19-9-25-68-58(62)63)49(82)73-39(20-10-26-69-59(64)65)54(87)78-29-13-24-46(78)56(89)77-28-12-23-45(77)52(85)71-33-48(81)72-41(30-35-14-3-1-4-15-35)50(83)76-43(34-80)51(84)75-42(31-36-16-5-2-6-17-36)55(88)79-44-22-8-7-18-37(44)32-47(79)53(86)74-40(57(90)91)21-11-27-70-60(66)67/h1-6,14-17,37-47,80H,7-13,18-34,61H2,(H,71,85)(H,72,81)(H,73,82)(H,74,86)(H,75,84)(H,76,83)(H,90,91)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t37?,38-,39+,40+,41+,42-,43+,44?,45+,46+,47+/m1/s1	MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.				J Med Chem 36: 1450-60 (1993) BindingDB Entry DOI: 10.7270/Q2PG1QS1
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