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BDBM50441117 CHEMBL2430735

SMILES: C[C@@H](Nc1nc(cnc1N)-c1cc(ccc1Cl)C(O)=O)c1ccccc1

InChI Key: InChIKey=NKUNTWSMUIPKSU-LLVKDONJSA-N

Data: 2 IC50  1 Kd

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 = 50441117   
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
Lactate dehydrogenase B (LDHB)


(Homo sapiens (human))
BDBM50441117
PNG
(CHEMBL2430735)
Show SMILES C[C@@H](Nc1nc(cnc1N)-c1cc(ccc1Cl)C(O)=O)c1ccccc1
Show InChI InChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1
PDB
MMDB

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PC cid
PC sid
PDB
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Similars

Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as dis...


Bioorg Med Chem Lett 23: 5533-9 (2013)

More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50441117
PNG
(CHEMBL2430735)
Show SMILES C[C@@H](Nc1nc(cnc1N)-c1cc(ccc1Cl)C(O)=O)c1ccccc1
Show InChI InChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

B.MOAD
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as dis...


Bioorg Med Chem Lett 23: 5533-9 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50441117
PNG
(CHEMBL2430735)
Show SMILES C[C@@H](Nc1nc(cnc1N)-c1cc(ccc1Cl)C(O)=O)c1ccccc1
Show InChI InChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 5.00E+3n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis...


Bioorg Med Chem Lett 23: 5533-9 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)