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BDBM50380152 CHEMBL2010999

SMILES: CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1

InChI Key: InChIKey=SAVHXXXMJJLUJH-UHFFFAOYSA-N

Data: 8 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 = 50380152   
Target
(Institution)
LigandTarget
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 13 (CA XIII)


(Homo sapiens (Human))
BDBM50380152
PNG
(CHEMBL2010999)
Show SMILES CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1
Show InChI InChI=1S/C14H14ClN3O3S2/c1-2-9-6-17-14(18-7-9)22-8-12(19)10-3-4-11(15)13(5-10)23(16,20)21/h3-7H,2,8H2,1H3,(H2,16,20,21)
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Article
PubMed
n/an/an/a 110n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50380152
PNG
(CHEMBL2010999)
Show SMILES CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1
Show InChI InChI=1S/C14H14ClN3O3S2/c1-2-9-6-17-14(18-7-9)22-8-12(19)10-3-4-11(15)13(5-10)23(16,20)21/h3-7H,2,8H2,1H3,(H2,16,20,21)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 110n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50380152
PNG
(CHEMBL2010999)
Show SMILES CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1
Show InChI InChI=1S/C14H14ClN3O3S2/c1-2-9-6-17-14(18-7-9)22-8-12(19)10-3-4-11(15)13(5-10)23(16,20)21/h3-7H,2,8H2,1H3,(H2,16,20,21)
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Article
PubMed
n/an/an/a 430n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50380152
PNG
(CHEMBL2010999)
Show SMILES CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1
Show InChI InChI=1S/C14H14ClN3O3S2/c1-2-9-6-17-14(18-7-9)22-8-12(19)10-3-4-11(15)13(5-10)23(16,20)21/h3-7H,2,8H2,1H3,(H2,16,20,21)
PDB
MMDB

NCI pathway
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n/an/an/a 1.80E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50380152
PNG
(CHEMBL2010999)
Show SMILES CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1
Show InChI InChI=1S/C14H14ClN3O3S2/c1-2-9-6-17-14(18-7-9)22-8-12(19)10-3-4-11(15)13(5-10)23(16,20)21/h3-7H,2,8H2,1H3,(H2,16,20,21)
PDB
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Article
PubMed
n/an/an/a 270n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50380152
PNG
(CHEMBL2010999)
Show SMILES CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1
Show InChI InChI=1S/C14H14ClN3O3S2/c1-2-9-6-17-14(18-7-9)22-8-12(19)10-3-4-11(15)13(5-10)23(16,20)21/h3-7H,2,8H2,1H3,(H2,16,20,21)
PDB
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Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/an/a 140n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-2 by thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50380152
PNG
(CHEMBL2010999)
Show SMILES CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1
Show InChI InChI=1S/C14H14ClN3O3S2/c1-2-9-6-17-14(18-7-9)22-8-12(19)10-3-4-11(15)13(5-10)23(16,20)21/h3-7H,2,8H2,1H3,(H2,16,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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PC sid
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UniChem

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AffyNet 
Article
PubMed
n/an/an/a 880n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-1 by isothermal titration calorimetry assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50380152
PNG
(CHEMBL2010999)
Show SMILES CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1
Show InChI InChI=1S/C14H14ClN3O3S2/c1-2-9-6-17-14(18-7-9)22-8-12(19)10-3-4-11(15)13(5-10)23(16,20)21/h3-7H,2,8H2,1H3,(H2,16,20,21)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/an/a 330n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair