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BDBM800 Macrocycle-containing Compound 9f::N-[(7S,10S,13S)-13-[(1R)-2-[(4-aminobenzene)(3-methylbutyl)sulfonamido]-1-hydroxyethyl]-10-butyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-7-yl]acetamide

SMILES: CCCC[C@@H]1NC(=O)[C@H](CCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)cc2)NC(C)=O

InChI Key: InChIKey=GMZJLQXXVYHTRJ-ZWDYZTTJSA-N

Data: 1 KI

PDB links: 3 PDB IDs contain inhibitors having a similarity of 90% to 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 1 hit for monomerid = 800   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM800
PNG
(Macrocycle-containing Compound 9f | N-[(7S,10S,13S...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](CCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)cc2)NC(C)=O |r|
Show InChI InChI=1S/C35H53N5O7S/c1-5-6-9-31-35(44)39-32(33(42)23-40(20-19-24(2)3)48(45,46)29-17-13-27(36)14-18-29)22-26-11-15-28(16-12-26)47-21-8-7-10-30(34(43)38-31)37-25(4)41/h11-18,24,30-33,42H,5-10,19-23,36H2,1-4H3,(H,37,41)(H,38,43)(H,39,44)/t30-,31-,32-,33+/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem

Similars
Article
PubMed
 2.80 -12.1n/an/an/an/an/a6.537



University of Queensland



Assay Description
Inhibition constants were determined by a fluorometric assay. Ki values were calculated from either Dixon plots or Henderson plots in cases where the...

J Med Chem 45: 371-81 (2002)


Article DOI: 10.1021/jm010414i
BindingDB Entry DOI: 10.7270/Q2FQ9TSJ
More data for this
Ligand-Target Pair