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Compile Data Set for Download or QSAR

Found 141 hits with Last Name = 'kukreja' and Initial = 'g'   
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
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50555050
PNG
(CHEMBL4764575)
Show SMILES CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2 |r|
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1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50555052
PNG
(CHEMBL4751015)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2)C(=O)NO |r|
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1.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50555051
PNG
(CHEMBL4739996)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2)C(=O)NO |r|
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1.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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1.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50555050
PNG
(CHEMBL4764575)
Show SMILES CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2 |r|
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5.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50555048
PNG
(CHEMBL4793938)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCNC(=O)c1ccc(NN)nc1 |r|
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7.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50555047
PNG
(CHEMBL4794902)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(OCCNC(=O)c2ccc(NN)nc2)cc1)C(O)=O |r|
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8.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50555049
PNG
(CHEMBL4747528)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
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12n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50555050
PNG
(CHEMBL4764575)
Show SMILES CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2 |r|
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15n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50555051
PNG
(CHEMBL4739996)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2)C(=O)NO |r|
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15n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50555050
PNG
(CHEMBL4764575)
Show SMILES CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2 |r|
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17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50555050
PNG
(CHEMBL4764575)
Show SMILES CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2 |r|
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20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50555052
PNG
(CHEMBL4751015)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2)C(=O)NO |r|
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31n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50555052
PNG
(CHEMBL4751015)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2)C(=O)NO |r|
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39n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50555048
PNG
(CHEMBL4793938)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCNC(=O)c1ccc(NN)nc1 |r|
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78n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50555049
PNG
(CHEMBL4747528)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
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81n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50555051
PNG
(CHEMBL4739996)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2)C(=O)NO |r|
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89n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50555049
PNG
(CHEMBL4747528)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
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125n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50555047
PNG
(CHEMBL4794902)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(OCCNC(=O)c2ccc(NN)nc2)cc1)C(O)=O |r|
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155n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50555049
PNG
(CHEMBL4747528)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
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164n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50555048
PNG
(CHEMBL4793938)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCNC(=O)c1ccc(NN)nc1 |r|
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222n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50555052
PNG
(CHEMBL4751015)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2)C(=O)NO |r|
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300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50555049
PNG
(CHEMBL4747528)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
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323n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50555051
PNG
(CHEMBL4739996)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2)C(=O)NO |r|
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396n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50555048
PNG
(CHEMBL4793938)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCNC(=O)c1ccc(NN)nc1 |r|
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615n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50555052
PNG
(CHEMBL4751015)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2)C(=O)NO |r|
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1.10E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50555048
PNG
(CHEMBL4793938)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCNC(=O)c1ccc(NN)nc1 |r|
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1.31E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50555051
PNG
(CHEMBL4739996)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2)C(=O)NO |r|
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2.11E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))
BDBM50555047
PNG
(CHEMBL4794902)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(OCCNC(=O)c2ccc(NN)nc2)cc1)C(O)=O |r|
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50555047
PNG
(CHEMBL4794902)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(OCCNC(=O)c2ccc(NN)nc2)cc1)C(O)=O |r|
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50555047
PNG
(CHEMBL4794902)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(OCCNC(=O)c2ccc(NN)nc2)cc1)C(O)=O |r|
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>5.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548675
PNG
(CHEMBL4800042)
Show SMILES NC(=O)c1ccc(cc1)N1CCN(CCCc2cc3c(N)cc(F)cc3c(=O)[nH]2)CC1
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 0.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548679
PNG
(CHEMBL4747106)
Show SMILES Nc1cccc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:14|
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548674
PNG
(CHEMBL4787850)
Show SMILES Nc1cccc2c1cc(CCCN1CCN(CC1)c1ccc(cc1)C#N)[nH]c2=O
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548673
PNG
(CHEMBL4748390)
Show SMILES Nc1cc(F)cc2c1cc(CCCN1CCN(CC1)c1ccc(cc1)C#N)[nH]c2=O
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548676
PNG
(CHEMBL4786854)
Show SMILES CNC(=O)c1ccc(cc1)N1CCN(CCCc2cc3c(N)cc(F)cc3c(=O)[nH]2)CC1
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548672
PNG
(CHEMBL4781887)
Show SMILES Nc1cc(F)cc2c1cc(CCCN1CCN(CC1)c1ccc(F)cc1)[nH]c2=O
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548681
PNG
(CHEMBL4753410)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1F)C#N |r,t:15|
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548683
PNG
(CHEMBL4789581)
Show SMILES Fc1cnc2cc([nH]c(=O)c2c1)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:14|
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548677
PNG
(CHEMBL4755076)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:15|
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548684
PNG
(CHEMBL4746309)
Show SMILES O=c1[nH]c(cc2ncccc12)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cn1)C#N |r,t:13|
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Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548685
PNG
(CHEMBL4776820)
Show SMILES O=c1[nH]c(cc2ncccc12)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:13|
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50548677
PNG
(CHEMBL4755076)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:15|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
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