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BDBM797 (2S)-N-[(7S,10S,13S)-13-[(1R)-2-[(4-aminobenzene)(3-methylbutyl)sulfonamido]-1-hydroxyethyl]-8,11-dioxo-10-(propan-2-yl)-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-7-yl]-2-acetamido-3-hydroxypropanamide::Macrocycle-containing Compound 9c

SMILES: CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1

InChI Key: InChIKey=YAUPSJXHXSEEKT-ALJNDBQTSA-N

Data: 1 KI

PDB links: 3 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 797   
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)		BDBM797
PNG
((2S)-N-[(7S,10S,13S)-13-[(1R)-2-[(4-aminobenzene)(...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C37H56N6O9S/c1-23(2)17-18-43(53(50,51)29-15-11-27(38)12-16-29)21-33(46)31-20-26-9-13-28(14-10-26)52-19-7-6-8-30(40-36(48)32(22-44)39-25(5)45)35(47)42-34(24(3)4)37(49)41-31/h9-16,23-24,30-34,44,46H,6-8,17-22,38H2,1-5H3,(H,39,45)(H,40,48)(H,41,49)(H,42,47)/t30-,31-,32-,33+,34-/m0/s1
PDB
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PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.340 -13.4n/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