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BDBM10894 4-(4-tert-Butylphenylcarboxamidomethyl)benzenesulfonamide::4-tert-butyl-N-[(4-sulfamoylphenyl)methyl]benzamide::aromatic/heteroaromatic sulfonamide 28

SMILES: CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(cc1)S(N)(=O)=O

InChI Key: InChIKey=MLMBOLOCASDIAK-UHFFFAOYSA-N

Data: 3 KI

PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to 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 5 hits for monomerid = 10894   
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 (hpCA)


(Helicobacter pylori J99)
BDBM10894
PNG
(4-(4-tert-Butylphenylcarboxamidomethyl)benzenesulf...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H22N2O3S/c1-18(2,3)15-8-6-14(7-9-15)17(21)20-12-13-4-10-16(11-5-13)24(19,22)23/h4-11H,12H2,1-3H3,(H,20,21)(H2,19,22,23)
PDB

KEGG

UniProtKB/TrEMBL

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PC sid
UniChem
Article
PubMed
62n/an/an/an/an/an/an/an/a



Kochi Medical School



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 49: 2117-26 (2006)


Article DOI: 10.1021/jm0512600
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10894
PNG
(4-(4-tert-Butylphenylcarboxamidomethyl)benzenesulf...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H22N2O3S/c1-18(2,3)15-8-6-14(7-9-15)17(21)20-12-13-4-10-16(11-5-13)24(19,22)23/h4-11H,12H2,1-3H3,(H,20,21)(H2,19,22,23)
PDB
MMDB

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UniProtKB/SwissProt

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127n/an/an/an/an/an/an/an/a



Kochi Medical School



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 49: 2117-26 (2006)


Article DOI: 10.1021/jm0512600
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10894
PNG
(4-(4-tert-Butylphenylcarboxamidomethyl)benzenesulf...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H22N2O3S/c1-18(2,3)15-8-6-14(7-9-15)17(21)20-12-13-4-10-16(11-5-13)24(19,22)23/h4-11H,12H2,1-3H3,(H,20,21)(H2,19,22,23)
PDB
MMDB

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1.33E+4n/an/an/an/an/an/an/an/a



Kochi Medical School



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 49: 2117-26 (2006)


Article DOI: 10.1021/jm0512600
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM10894
PNG
(4-(4-tert-Butylphenylcarboxamidomethyl)benzenesulf...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H22N2O3S/c1-18(2,3)15-8-6-14(7-9-15)17(21)20-12-13-4-10-16(11-5-13)24(19,22)23/h4-11H,12H2,1-3H3,(H,20,21)(H2,19,22,23)
PDB
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n/an/an/an/a 1.40E+3n/an/an/an/a



Institute of Pharmaceutical Chemistry, Goethe University Frankfurt , Max-von-Laue-Strasse 9, D-60438 Frankfurt, Germany.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


J Med Chem 60: 7703-7724 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00398
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM10894
PNG
(4-(4-tert-Butylphenylcarboxamidomethyl)benzenesulf...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H22N2O3S/c1-18(2,3)15-8-6-14(7-9-15)17(21)20-12-13-4-10-16(11-5-13)24(19,22)23/h4-11H,12H2,1-3H3,(H,20,21)(H2,19,22,23)
PDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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UniChem
Article
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n/an/a 280n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry, Goethe University Frankfurt , Max-von-Laue-Strasse 9, D-60438 Frankfurt, Germany.

Curated by ChEMBL




J Med Chem 60: 7703-7724 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00398
More data for this
Ligand-Target Pair