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BDBM25896 EMD 486019::[2-(cycloheptylmethyl)-1,1-dioxo--benzothiophen-6-yl] sulfamate

SMILES: NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1

InChI Key: InChIKey=BIASYWBGUYOWJR-UHFFFAOYSA-N

Data: 12 KI

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 12 hits for monomerid = 25896   
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 XIV


(Homo sapiens (human))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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13 -10.8n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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13 -10.8n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


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


(Homo sapiens (human))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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14 -10.7n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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18 -10.6n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic Anhydrase VB


(Homo sapiens (human))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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18 -10.6n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


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


(Homo sapiens (human))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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19 -10.5n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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66 -9.79n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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654 -8.43n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (human))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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682 -8.41n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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842 -8.28n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


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


(Homo sapiens (human))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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3.60E+3 -7.42n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (human))
BDBM25896
PNG
(EMD 486019 | [2-(cycloheptylmethyl)-1,1-dioxo--ben...)
Show SMILES NS(=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)S(=O)(=O)c2c1 |t:9|
Show InChI InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
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7.40E+5 -4.27n/an/an/an/an/a7.425



Universita degli Studi di Firenze



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...


Citation and Details
More data for this
Ligand-Target Pair