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BDBM50050826 (S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-propyl)-ureido]-3-methyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid::CHEMBL71945

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

InChI Key: InChIKey=HYFSMUBVIBQRAP-CIEVZJJWSA-N

Data: 2 IC50

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 2 hits for monomerid = 50050826   
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))
BDBM50050826
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C29H50N6O9/c1-7-18(8-2)30-29(44)34-24(17(5)6)27(41)32-19(14-22(36)35-11-9-10-12-35)25(39)31-20(15-23(37)38)26(40)33-21(28(42)43)13-16(3)4/h16-21,24H,7-15H2,1-6H3,(H,31,39)(H,32,41)(H,33,40)(H,37,38)(H,42,43)(H2,30,34,44)/t19-,20-,21-,24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase large chain


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50050826
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C29H50N6O9/c1-7-18(8-2)30-29(44)34-24(17(5)6)27(41)32-19(14-22(36)35-11-9-10-12-35)25(39)31-20(15-23(37)38)26(40)33-21(28(42)43)13-16(3)4/h16-21,24H,7-15H2,1-6H3,(H,31,39)(H,32,41)(H,33,40)(H,37,38)(H,42,43)(H2,30,34,44)/t19-,20-,21-,24-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Bio-Méga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)


J Med Chem 39: 2178-87 (1996)


Article DOI: 10.1021/jm950825x
BindingDB Entry DOI: 10.7270/Q2BG2N22
More data for this
Ligand-Target Pair