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BDBM50185299 CHEMBL3823200

SMILES: NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nnc(s3)S(N)(=O)=O)cc2)s1

InChI Key: InChIKey=FNEDBWUYFNKTAB-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50185299   
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 12


(Homo sapiens (Human))
BDBM50185299
PNG
(CHEMBL3823200)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nnc(s3)S(N)(=O)=O)cc2)s1
Show InChI InChI=1S/C30H38N12O14S6/c31-59(47,48)29-39-37-27(57-29)41-61(51,52)21-5-1-19(2-6-21)35-25(45)11-9-23(43)33-13-15-55-17-18-56-16-14-34-24(44)10-12-26(46)36-20-3-7-22(8-4-20)62(53,54)42-28-38-40-30(58-28)60(32,49)50/h1-8H,9-18H2,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)(H2,31,47,48)(H2,32,49,50)
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2.80n/an/an/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


J Med Chem 59: 5077-88 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00492
BindingDB Entry DOI: 10.7270/Q2HT2R80
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50185299
PNG
(CHEMBL3823200)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nnc(s3)S(N)(=O)=O)cc2)s1
Show InChI InChI=1S/C30H38N12O14S6/c31-59(47,48)29-39-37-27(57-29)41-61(51,52)21-5-1-19(2-6-21)35-25(45)11-9-23(43)33-13-15-55-17-18-56-16-14-34-24(44)10-12-26(46)36-20-3-7-22(8-4-20)62(53,54)42-28-38-40-30(58-28)60(32,49)50/h1-8H,9-18H2,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)(H2,31,47,48)(H2,32,49,50)
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4.60n/an/an/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


J Med Chem 59: 5077-88 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00492
BindingDB Entry DOI: 10.7270/Q2HT2R80
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50185299
PNG
(CHEMBL3823200)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nnc(s3)S(N)(=O)=O)cc2)s1
Show InChI InChI=1S/C30H38N12O14S6/c31-59(47,48)29-39-37-27(57-29)41-61(51,52)21-5-1-19(2-6-21)35-25(45)11-9-23(43)33-13-15-55-17-18-56-16-14-34-24(44)10-12-26(46)36-20-3-7-22(8-4-20)62(53,54)42-28-38-40-30(58-28)60(32,49)50/h1-8H,9-18H2,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)(H2,31,47,48)(H2,32,49,50)
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6.40n/an/an/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


J Med Chem 59: 5077-88 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00492
BindingDB Entry DOI: 10.7270/Q2HT2R80
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50185299
PNG
(CHEMBL3823200)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nnc(s3)S(N)(=O)=O)cc2)s1
Show InChI InChI=1S/C30H38N12O14S6/c31-59(47,48)29-39-37-27(57-29)41-61(51,52)21-5-1-19(2-6-21)35-25(45)11-9-23(43)33-13-15-55-17-18-56-16-14-34-24(44)10-12-26(46)36-20-3-7-22(8-4-20)62(53,54)42-28-38-40-30(58-28)60(32,49)50/h1-8H,9-18H2,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)(H2,31,47,48)(H2,32,49,50)
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8.60n/an/an/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


J Med Chem 59: 5077-88 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00492
BindingDB Entry DOI: 10.7270/Q2HT2R80
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50185299
PNG
(CHEMBL3823200)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nnc(s3)S(N)(=O)=O)cc2)s1
Show InChI InChI=1S/C30H38N12O14S6/c31-59(47,48)29-39-37-27(57-29)41-61(51,52)21-5-1-19(2-6-21)35-25(45)11-9-23(43)33-13-15-55-17-18-56-16-14-34-24(44)10-12-26(46)36-20-3-7-22(8-4-20)62(53,54)42-28-38-40-30(58-28)60(32,49)50/h1-8H,9-18H2,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)(H2,31,47,48)(H2,32,49,50)
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24n/an/an/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


J Med Chem 59: 5077-88 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00492
BindingDB Entry DOI: 10.7270/Q2HT2R80
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50185299
PNG
(CHEMBL3823200)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nnc(s3)S(N)(=O)=O)cc2)s1
Show InChI InChI=1S/C30H38N12O14S6/c31-59(47,48)29-39-37-27(57-29)41-61(51,52)21-5-1-19(2-6-21)35-25(45)11-9-23(43)33-13-15-55-17-18-56-16-14-34-24(44)10-12-26(46)36-20-3-7-22(8-4-20)62(53,54)42-28-38-40-30(58-28)60(32,49)50/h1-8H,9-18H2,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)(H2,31,47,48)(H2,32,49,50)
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192n/an/an/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


J Med Chem 59: 5077-88 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00492
BindingDB Entry DOI: 10.7270/Q2HT2R80
More data for this
Ligand-Target Pair