BDBM854 C2-Symmetric inhibitor 12::CHEMBL127045::N1,N6-Bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-(2R,3R,4R,5R)-2,5-bis{4-[(E)-2-methoxycarbonylethenyl]-benzyloxy}-3,4-dihydroxyhexanediamide

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

InChI Key: InChIKey=BIPBOTWHSNMRCV-ZKKZGDMFSA-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 = 854   

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)	BDBM854 (C2-Symmetric inhibitor 12 | CHEMBL127045 | N1,N6-B...) Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(\C=C\C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(\C=C\C(=O)OC)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r| Show InChI InChI=1S/C40H54N4O12/c1-23(2)31(37(49)41-5)43-39(51)35(55-21-27-13-9-25(10-14-27)17-19-29(45)53-7)33(47)34(48)36(40(52)44-32(24(3)4)38(50)42-6)56-22-28-15-11-26(12-16-28)18-20-30(46)54-8/h9-20,23-24,31-36,47-48H,21-22H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/b19-17+,20-18+/t31-,32-,33+,34+,35+,36+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0900	-13.9	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)	BDBM854 (C2-Symmetric inhibitor 12 | CHEMBL127045 | N1,N6-B...) Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(\C=C\C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(\C=C\C(=O)OC)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r| Show InChI InChI=1S/C40H54N4O12/c1-23(2)31(37(49)41-5)43-39(51)35(55-21-27-13-9-25(10-14-27)17-19-29(45)53-7)33(47)34(48)36(40(52)44-32(24(3)4)38(50)42-6)56-22-28-15-11-26(12-16-28)18-20-30(46)54-8/h9-20,23-24,31-36,47-48H,21-22H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/b19-17+,20-18+/t31-,32-,33+,34+,35+,36+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0900	n/a	n/a	1.95	n/a	n/a	2.04E+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)	BDBM854 (C2-Symmetric inhibitor 12 | CHEMBL127045 | N1,N6-B...) Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(\C=C\C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(\C=C\C(=O)OC)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r| Show InChI InChI=1S/C40H54N4O12/c1-23(2)31(37(49)41-5)43-39(51)35(55-21-27-13-9-25(10-14-27)17-19-29(45)53-7)33(47)34(48)36(40(52)44-32(24(3)4)38(50)42-6)56-22-28-15-11-26(12-16-28)18-20-30(46)54-8/h9-20,23-24,31-36,47-48H,21-22H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/b19-17+,20-18+/t31-,32-,33+,34+,35+,36+/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	0.000365	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