BDBM855 (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis({[4-(2-hydroxy-3-oxocyclohex-1-en-1-yl)phenyl]methoxy})-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide::C2-Symmetric inhibitor 13::CHEMBL338428::N1,N6-Bis[(1S)-2-methyl-1-(methylcarbamoyl)pro-pyl](2R,3R,4R,5R)-2,5-bis[4-(3-cyclohexane-1,2-dionyl)benzyloxy]-3,4-dihydroxyhexanediamide

SMILES: CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C

InChI Key: InChIKey=FNBWPIBLHMWNLO-SSZBCMKESA-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 = 855   

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)	BDBM855 ((2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis({[4-(2-hydroxy...) Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r| Show InChI InChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,29-30,33-34,37-40,53-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t29?,30?,33-,34-,37+,38+,39+,40+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.300	-13.2	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)	BDBM855 ((2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis({[4-(2-hydroxy...) Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r| Show InChI InChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,29-30,33-34,37-40,53-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t29?,30?,33-,34-,37+,38+,39+,40+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.300	n/a	n/a	18	n/a	n/a	2.93E+4	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)	BDBM855 ((2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis({[4-(2-hydroxy...) Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r| Show InChI InChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,29-30,33-34,37-40,53-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t29?,30?,33-,34-,37+,38+,39+,40+/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	0.000487	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