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BDBM50433843 CHEMBL2382401

SMILES: CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(cc1)S(N)(=O)=O

InChI Key: InChIKey=JDIGFAGHWNBGPU-UHFFFAOYSA-N

Data: 4 KI  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 8 hits for monomerid = 50433843   
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
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50433843
PNG
(CHEMBL2382401)
Show SMILES CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
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5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay


Bioorg Med Chem 24: 3643-8 (2016)


Article DOI: 10.1016/j.bmc.2016.06.005
BindingDB Entry DOI: 10.7270/Q27S7QQG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50433843
PNG
(CHEMBL2382401)
Show SMILES CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
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9.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay


Bioorg Med Chem 24: 3643-8 (2016)


Article DOI: 10.1016/j.bmc.2016.06.005
BindingDB Entry DOI: 10.7270/Q27S7QQG
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50433843
PNG
(CHEMBL2382401)
Show SMILES CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
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9.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide...


Bioorg Med Chem 24: 3643-8 (2016)


Article DOI: 10.1016/j.bmc.2016.06.005
BindingDB Entry DOI: 10.7270/Q27S7QQG
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50433843
PNG
(CHEMBL2382401)
Show SMILES CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
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83n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay


Bioorg Med Chem 24: 3643-8 (2016)


Article DOI: 10.1016/j.bmc.2016.06.005
BindingDB Entry DOI: 10.7270/Q27S7QQG
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50433843
PNG
(CHEMBL2382401)
Show SMILES CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
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n/an/an/a 2.20E+3n/an/an/an/an/a



Genentech

Curated by ChEMBL


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


Bioorg Med Chem Lett 23: 3186-94 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.001
BindingDB Entry DOI: 10.7270/Q29C6ZTT
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50433843
PNG
(CHEMBL2382401)
Show SMILES CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
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n/an/a 480n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of LDHA (unknown origin)


Bioorg Med Chem Lett 24: 4915-25 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50433843
PNG
(CHEMBL2382401)
Show SMILES CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
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n/an/a 480n/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 after 10 mins b...


Bioorg Med Chem Lett 23: 3186-94 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.001
BindingDB Entry DOI: 10.7270/Q29C6ZTT
More data for this
Ligand-Target Pair
Lactate dehydrogenase B (LDHB)


(Homo sapiens (human))
BDBM50433843
PNG
(CHEMBL2382401)
Show SMILES CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
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n/an/a 3.00E+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 insect cells using pyruvate as substrate after 10 mins by UV...


Bioorg Med Chem Lett 23: 3186-94 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.001
BindingDB Entry DOI: 10.7270/Q29C6ZTT
More data for this
Ligand-Target Pair