BDBM50545789 CHEMBL4648875

SMILES: [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C1CCCC1)Cc1ccccc1

InChI Key: InChIKey=ZRLPHWQOZNLOMW-NNDBWJOKSA-N

Data: 3 KI

PDB links: 1 PDB ID matches this monomer.

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 = 50545789   

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)	BDBM50545789 (CHEMBL4648875) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C1CCCC1)Cc1ccccc1 |r| Show InChI InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)36-27(19-23-12-6-3-7-13-23)28(38)20-25(18-22-10-4-2-5-11-22)35-34(41)45-29-21-44-32-26(29)16-17-43-32/h2-7,10-13,24-30,32,38H,8-9,14-21H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	0.235	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage ...				J Med Chem 63: 8296-8313 (2020)
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50545789 (CHEMBL4648875) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C1CCCC1)Cc1ccccc1 |r| Show InChI InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)36-27(19-23-12-6-3-7-13-23)28(38)20-25(18-22-10-4-2-5-11-22)35-34(41)45-29-21-44-32-26(29)16-17-43-32/h2-7,10-13,24-30,32,38H,8-9,14-21H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	0.710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protea...				J Med Chem 63: 8296-8313 (2020)
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50545789 (CHEMBL4648875) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C1CCCC1)Cc1ccccc1 |r| Show InChI InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)36-27(19-23-12-6-3-7-13-23)28(38)20-25(18-22-10-4-2-5-11-22)35-34(41)45-29-21-44-32-26(29)16-17-43-32/h2-7,10-13,24-30,32,38H,8-9,14-21H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing p...				J Med Chem 63: 8296-8313 (2020)
					More data for this Ligand-Target Pair