BDBM50069197 (4R,5S,6S,7R)-4,7-Bis-[4-(2-dimethylamino-ethoxy)-benzyl]-5,6-dihydroxy-1,3-bis-[3-(1H-pyrazol-3-yl)-benzyl]-[1,3]diazepan-2-one::CHEMBL437066

SMILES: CN(C)CCOc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OCCN(C)C)cc3)N(Cc3cccc(c3)-c3cc[nH]n3)C(=O)N2Cc2cccc(c2)-c2cc[nH]n2)cc1

InChI Key: InChIKey=NDUNEENBMMFTKS-NLBJKKAISA-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 = 50069197   

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
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50069197 ((4R,5S,6S,7R)-4,7-Bis-[4-(2-dimethylamino-ethoxy)-...) Show SMILES CN(C)CCOc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OCCN(C)C)cc3)N(Cc3cccc(c3)-c3cc[nH]n3)C(=O)N2Cc2cccc(c2)-c2cc[nH]n2)cc1 Show InChI InChI=1S/C47H56N8O5/c1-52(2)23-25-59-39-15-11-33(12-16-39)29-43-45(56)46(57)44(30-34-13-17-40(18-14-34)60-26-24-53(3)4)55(32-36-8-6-10-38(28-36)42-20-22-49-51-42)47(58)54(43)31-35-7-5-9-37(27-35)41-19-21-48-50-41/h5-22,27-28,43-46,56-57H,23-26,29-32H2,1-4H3,(H,48,50)(H,49,51)/t43-,44-,45+,46+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description HIV protease inhibition.				Bioorg Med Chem Lett 8: 823-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TMP
					More data for this Ligand-Target Pair