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BDBM50456995 CHEMBL4206779

SMILES: CN1C(=O)\C(=C2/S\C(NC2=O)=N\c2ccc(cc2)S(N)(=O)=O)c2cc(Br)ccc12

InChI Key: InChIKey=RPJQBXZFLFBAKN-PFONDFGASA-N

Data: 4 KI

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 = 50456995   
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))
BDBM50456995
PNG
(CHEMBL4206779)
Show SMILES CN1C(=O)\C(=C2/S\C(NC2=O)=N\c2ccc(cc2)S(N)(=O)=O)c2cc(Br)ccc12
Show InChI InChI=1S/C18H13BrN4O4S2/c1-23-13-7-2-9(19)8-12(13)14(17(23)25)15-16(24)22-18(28-15)21-10-3-5-11(6-4-10)29(20,26)27/h2-8H,1H3,(H2,20,26,27)(H,21,22,24)/b15-14-
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18n/an/an/an/an/an/an/an/a



Kafrelsheikh University

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay


Eur J Med Chem 139: 250-262 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.073
BindingDB Entry DOI: 10.7270/Q22F7R2C
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50456995
PNG
(CHEMBL4206779)
Show SMILES CN1C(=O)\C(=C2/S\C(NC2=O)=N\c2ccc(cc2)S(N)(=O)=O)c2cc(Br)ccc12
Show InChI InChI=1S/C18H13BrN4O4S2/c1-23-13-7-2-9(19)8-12(13)14(17(23)25)15-16(24)22-18(28-15)21-10-3-5-11(6-4-10)29(20,26)27/h2-8H,1H3,(H2,20,26,27)(H,21,22,24)/b15-14-
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39n/an/an/an/an/an/an/an/a



Kafrelsheikh University

Curated by ChEMBL


Assay Description
Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Eur J Med Chem 139: 250-262 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.073
BindingDB Entry DOI: 10.7270/Q22F7R2C
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50456995
PNG
(CHEMBL4206779)
Show SMILES CN1C(=O)\C(=C2/S\C(NC2=O)=N\c2ccc(cc2)S(N)(=O)=O)c2cc(Br)ccc12
Show InChI InChI=1S/C18H13BrN4O4S2/c1-23-13-7-2-9(19)8-12(13)14(17(23)25)15-16(24)22-18(28-15)21-10-3-5-11(6-4-10)29(20,26)27/h2-8H,1H3,(H2,20,26,27)(H,21,22,24)/b15-14-
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873n/an/an/an/an/an/an/an/a



Kafrelsheikh University

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay


Eur J Med Chem 139: 250-262 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.073
BindingDB Entry DOI: 10.7270/Q22F7R2C
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50456995
PNG
(CHEMBL4206779)
Show SMILES CN1C(=O)\C(=C2/S\C(NC2=O)=N\c2ccc(cc2)S(N)(=O)=O)c2cc(Br)ccc12
Show InChI InChI=1S/C18H13BrN4O4S2/c1-23-13-7-2-9(19)8-12(13)14(17(23)25)15-16(24)22-18(28-15)21-10-3-5-11(6-4-10)29(20,26)27/h2-8H,1H3,(H2,20,26,27)(H,21,22,24)/b15-14-
PDB
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2.63E+3n/an/an/an/an/an/an/an/a



Kafrelsheikh University

Curated by ChEMBL


Assay Description
Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay


Eur J Med Chem 139: 250-262 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.073
BindingDB Entry DOI: 10.7270/Q22F7R2C
More data for this
Ligand-Target Pair