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Target
Sequence
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&
Ki
IC50
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EC50
Rate constants
ΔG°
ΔH°
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Ki
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null
SMILES:
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1
InChI Key:
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
14
hits for monomerid = 50570986
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Carbonic anhydrase 1
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
3.30
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112923
BindingDB Entry DOI:
10.7270/Q21N852G
More data for this
Ligand-Target Pair
Carbonic anhydrase 1
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
3.30
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
3.30
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
4.10
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CA1 by stopped-flow assay
Citation and Details
Article DOI:
10.1016/j.bmc.2021.116140
BindingDB Entry DOI:
10.7270/Q2TM7FWZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
4.30
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
4.30
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112923
BindingDB Entry DOI:
10.7270/Q21N852G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
4.90
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CA2 by stopped-flow assay
Citation and Details
Article DOI:
10.1016/j.bmc.2021.116140
BindingDB Entry DOI:
10.7270/Q2TM7FWZ
More data for this
Ligand-Target Pair
Acetylcholinesterase
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
n/a
n/a
6.40
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
n/a
n/a
4.5
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
n/a
n/a
3.80
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4.20
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112923
BindingDB Entry DOI:
10.7270/Q21N852G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4.5
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CA2 by stopped-flow assay
Citation and Details
Article DOI:
10.1016/j.bmc.2021.116140
BindingDB Entry DOI:
10.7270/Q2TM7FWZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4.20
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CA1 by stopped-flow assay
Citation and Details
Article DOI:
10.1016/j.bmc.2021.116140
BindingDB Entry DOI:
10.7270/Q2TM7FWZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2
(Homo sapiens (Human))
BDBM50570986
(CHEMBL4864555)
Show SMILES
COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1cc(F)cc(F)c1 |c:13|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4.5
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112923
BindingDB Entry DOI:
10.7270/Q21N852G
More data for this
Ligand-Target Pair
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