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BDBM50425798 CHEMBL2316886

SMILES: COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O

InChI Key: InChIKey=HTDBANWISVPXTR-KWINWIPXSA-N

Data: 3 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 4 hits for monomerid = 50425798   
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 A (LDHA)


(Homo sapiens (Human))
BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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n/an/a 440n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) in absence of 0.1% Triton


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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n/an/an/a 68n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/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/a 325n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) in presence of 0.1% Triton


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)