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SMILES: ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C

InChI Key: InChIKey=BHBGOKVZFAQJAD-UHFFFAOYSA-N

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 11 hits for monomerid = 50105450   
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
Interstitial collagenase


(Homo sapiens (Human))
BDBM50105450
PNG
(2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
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n/an/a 400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Matrix metalloprotease-1


Bioorg Med Chem Lett 11: 2723-5 (2001)


BindingDB Entry DOI: 10.7270/Q29G5NCX
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50105450
PNG
(2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
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n/an/a<0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Matrix metalloprotease-13


Bioorg Med Chem Lett 11: 2723-5 (2001)


BindingDB Entry DOI: 10.7270/Q29G5NCX
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50105450
PNG
(2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
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n/an/a 19n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 by colorimetric analysis


Bioorg Med Chem 24: 4291-4309 (2016)


BindingDB Entry DOI: 10.7270/Q2S46TW0
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50105450
PNG
(2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
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n/an/a 19n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 by colorimetric analysis


Bioorg Med Chem 24: 4291-4309 (2016)


BindingDB Entry DOI: 10.7270/Q2S46TW0
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50105450
PNG
(2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
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n/an/a<0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Matrix metalloprotease-2


Bioorg Med Chem Lett 11: 2723-5 (2001)


BindingDB Entry DOI: 10.7270/Q29G5NCX
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50105450
PNG
(2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Matrix metalloprotease-1


Bioorg Med Chem Lett 11: 2723-5 (2001)


BindingDB Entry DOI: 10.7270/Q29G5NCX
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50105450
PNG
(2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Matrix metalloprotease-2


Bioorg Med Chem Lett 11: 2723-5 (2001)


BindingDB Entry DOI: 10.7270/Q29G5NCX
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50105450
PNG
(2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
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n/an/a 60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Matrix metalloprotease-13


Bioorg Med Chem Lett 11: 2723-5 (2001)


BindingDB Entry DOI: 10.7270/Q29G5NCX
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50105450
PNG
(2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Matrix metalloprotease-13


Bioorg Med Chem Lett 11: 2723-5 (2001)


BindingDB Entry DOI: 10.7270/Q29G5NCX
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50105450
PNG
(2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
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n/an/a 300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Matrix metalloprotease-1


Bioorg Med Chem Lett 11: 2723-5 (2001)


BindingDB Entry DOI: 10.7270/Q29G5NCX
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50105450
PNG
(2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCN1CC#C
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
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n/an/a 19n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Matrix metalloprotease-2


Bioorg Med Chem Lett 11: 2723-5 (2001)


BindingDB Entry DOI: 10.7270/Q29G5NCX
More data for this
Ligand-Target Pair