BDBM852 (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis({[4-(pyridin-2-yl)phenyl]methoxy})hexanediamide::C2-Symmetric inhibitor 10::CHEMBL127524::N1,N6-Bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-(2R,3R,4R,5R)-2,5-bis[4-(2-pyridyl)benzyloxy]-3,4-dihydroxyhexanediamide

SMILES: CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1ccccn1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccccn1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C

InChI Key: InChIKey=KBBBMHGFCVYISD-CXPJILFNSA-N

Data: 2 KI  1 Kd  1 K_off  1 K_on

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 3 hits for monomerid = 852   

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
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM852 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...) Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1ccccn1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccccn1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r| Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-13-17-29(18-14-27)31-11-7-9-21-45-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-15-19-30(20-16-28)32-12-8-10-22-46-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.600	-12.8	n/a	n/a	n/a	n/a	n/a	5.0	30
Uppsala University					Assay Description Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...				J Med Chem 42: 3835-44 (1999) Article DOI: 10.1021/jm9910371 BindingDB Entry DOI: 10.7270/Q2T151VX
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM852 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...) Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1ccccn1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccccn1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r| Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-13-17-29(18-14-27)31-11-7-9-21-45-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-15-19-30(20-16-28)32-12-8-10-22-46-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.610	n/a	n/a	1.18	n/a	n/a	3.23E+5	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Association rate constant for the interaction between inhibitor and HIV-1 protease				J Med Chem 45: 5430-9 (2002) BindingDB Entry DOI: 10.7270/Q2GH9JP4
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM852 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...) Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1ccccn1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccccn1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r| Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-13-17-29(18-14-27)31-11-7-9-21-45-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-15-19-30(20-16-28)32-12-8-10-22-46-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	n/a	0.000373	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Association rate constant for the interaction between inhibitor and HIV-1 protease				J Med Chem 45: 5430-9 (2002) BindingDB Entry DOI: 10.7270/Q2GH9JP4
					More data for this Ligand-Target Pair