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Compile Data Set for Download or QSAR

Found 299 hits with Last Name = 'hitaka' and Initial = 'k'   
Target/Host
(Institution)
LigandTarget/Host
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
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606383
PNG
(CHEMBL5209489)
Show SMILES CSCC[C@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1CC(N)=O |r|
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n/an/a 0.0440n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606385
PNG
(CHEMBL5203315)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606395
PNG
(CHEMBL5207094)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1)C(=O)N(C)[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606384
PNG
(CHEMBL5183245)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606386
PNG
(CHEMBL5182207)
Show SMILES CC[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606380
PNG
(CHEMBL5191373)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606390
PNG
(CHEMBL5185612)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606381
PNG
(CHEMBL5198135)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606377
PNG
(CHEMBL5186594)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606378
PNG
(CHEMBL5170274)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606388
PNG
(CHEMBL5203492)
Show SMILES CC[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606382
PNG
(CHEMBL5191820)
Show SMILES CC[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606392
PNG
(CHEMBL5178802)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)N(C)[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606379
PNG
(CHEMBL5180149)
Show SMILES CSCC[C@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606387
PNG
(CHEMBL5206852)
Show SMILES CC[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606396
PNG
(CHEMBL5206743)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCCNC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1)C(=O)N(C)[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606393
PNG
(CHEMBL5190160)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1)C(=O)N(C)[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 0.177n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-9 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606391
PNG
(CHEMBL5207603)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606397
PNG
(CHEMBL5169565)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1)C(=O)N(C)[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554205
PNG
(CHEMBL4757242)
Show SMILES CCCCCN(C)Cc1cc(ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O)C(O)=O
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554208
PNG
(CHEMBL4784687)
Show SMILES OC(=O)C(F)(F)F.CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CNC3CCCCC3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554207
PNG
(CHEMBL4758336)
Show SMILES Cl.CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN(CCO)C3CCCCC3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554204
PNG
(CHEMBL4743844)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN3CCCCC3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554200
PNG
(CHEMBL4764566)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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TBA

Assay Description
Inhibition of human MMP-2 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554197
PNG
(CHEMBL4776319)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3)C(=O)NS(=O)(=O)N(C)C)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606376
PNG
(CHEMBL5202634)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554219
PNG
(CHEMBL4798551)
Show SMILES OC=O.CNc1cc(F)cc2c(NCCCN)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554203
PNG
(CHEMBL4779288)
Show SMILES Cl.CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN(C)C3CCCCC3)C(O)=O)c(=O)[nH]c12
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Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606394
PNG
(CHEMBL5177058)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1)C(=O)N(C)[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554210
PNG
(CHEMBL4757030)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN(CC(O)=O)C3CCCCC3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554202
PNG
(CHEMBL4762067)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN(C)C3CC3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50606389
PNG
(CHEMBL5209121)
Show SMILES CC[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554220
PNG
(CHEMBL4764515)
Show SMILES OC=O.CNc1cc(F)cc2c(NCC3CNC3)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
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Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554206
PNG
(CHEMBL4798088)
Show SMILES CCCCCN(CCCCC)Cc1cc(ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O)C(O)=O
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Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554217
PNG
(CHEMBL4776836)
Show SMILES OC=O.CNc1cc(F)cc2c(NCCN)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554199
PNG
(CHEMBL4763869)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3cnc(nc3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554225
PNG
(CHEMBL4744156)
Show SMILES CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50606384
PNG
(CHEMBL5183245)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1CCC[C@H]1CC(N)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00613
BindingDB Entry DOI: 10.7270/Q2KD231G
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554223
PNG
(CHEMBL4741723)
Show SMILES OC=O.CNc1cc(F)cc2c(NCC3CCNCC3)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554214
PNG
(CHEMBL4755340)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(CO)cc3CN(CCO)C3CCCCC3)c(=O)[nH]c12
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554229
PNG
(CHEMBL4776589)
Show SMILES CNc1cccc2cc(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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