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PDB code 1FLS

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Matrix Metalloproteinase-13 (MMP-13)

  (165/165 = 100%)
(Homo sapiens (human))
BDBM50096463
PNG
(CHEMBL70176 | N-Hydroxy-2-[(4-methoxy-benzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)c1c(C)cccc1C(=O)NO
Show InChI InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
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n/an/a 7.90n/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (165/165 = 100%)
(Homo sapiens (human))
BDBM50096463
PNG
(CHEMBL70176 | N-Hydroxy-2-[(4-methoxy-benzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)c1c(C)cccc1C(=O)NO
Show InChI InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
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n/an/a 8n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (165/165 = 100%)
(Homo sapiens (human))
BDBM50096463
PNG
(CHEMBL70176 | N-Hydroxy-2-[(4-methoxy-benzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)c1c(C)cccc1C(=O)NO
Show InChI InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
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n/an/a 8n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-13


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (165/165 = 100%)
(Homo sapiens (human))
BDBM50096463
PNG
(CHEMBL70176 | N-Hydroxy-2-[(4-methoxy-benzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)c1c(C)cccc1C(=O)NO
Show InChI InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
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n/an/a 8n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (165/165 = 100%)
(Homo sapiens (human))
BDBM50096463
PNG
(CHEMBL70176 | N-Hydroxy-2-[(4-methoxy-benzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)c1c(C)cccc1C(=O)NO
Show InChI InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
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n/an/a 18n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Matrix metalloprotease-13.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-13 (MMP-13)

  (165/165 = 100%)
(Homo sapiens (human))
BDBM50096463
PNG
(CHEMBL70176 | N-Hydroxy-2-[(4-methoxy-benzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)c1c(C)cccc1C(=O)NO
Show InChI InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
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PubMed
n/an/a 18n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Matrix metalloprotease-13.


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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output