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BDBM50033449 (S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[(S)-3,3-dimethyl-2-(3-phenyl-propionylamino)-butyrylamino]-3-methyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid::CHEMBL118524

SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)(C)C)C(C)C)C(O)=O

InChI Key: InChIKey=NTQGXYSVKNOEQH-YOLJOIBXSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50033449   
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
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033449
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[(S)-3,3-dime...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)(C)C)C(C)C)C(O)=O
Show InChI InChI=1S/C38H58N6O10/c1-22(2)19-27(37(53)54)41-34(50)26(21-30(47)48)39-33(49)25(20-29(46)44-17-11-12-18-44)40-35(51)31(23(3)4)43-36(52)32(38(5,6)7)42-28(45)16-15-24-13-9-8-10-14-24/h8-10,13-14,22-23,25-27,31-32H,11-12,15-21H2,1-7H3,(H,39,49)(H,40,51)(H,41,50)(H,42,45)(H,43,52)(H,47,48)(H,53,54)/t25-,26-,27-,31-,32+/m0/s1
PDB
MMDB

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PC cid
PC sid
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n/an/a 36n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair