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Compile Data Set for Download or QSAR

Found 457 hits with Last Name = 'aggarwal' and Initial = 'a'   
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
Procathepsin L


(Homo sapiens (Human))
BDBM50602544
PNG
(CHEMBL4594757)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C)CC1 |r,t:2|
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2.90n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50602543
PNG
(CHEMBL4598338)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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3.10n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Mus musculus)
BDBM50602544
PNG
(CHEMBL4594757)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C)CC1 |r,t:2|
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4n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Mus musculus)
BDBM50602545
PNG
(CHEMBL4596647)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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4.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Mus musculus)
BDBM50033762
PNG
(Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
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5.30n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50033762
PNG
(Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50602545
PNG
(CHEMBL4596647)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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11.8n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Mus musculus)
BDBM50602543
PNG
(CHEMBL4598338)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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16.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50602542
PNG
(CHEMBL4594870)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCN(C)CC1 |r,t:2|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Mus musculus)
BDBM50602542
PNG
(CHEMBL4594870)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCN(C)CC1 |r,t:2|
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29.3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50033762
PNG
(Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
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117n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50602545
PNG
(CHEMBL4596647)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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238n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50602543
PNG
(CHEMBL4598338)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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347n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50602544
PNG
(CHEMBL4594757)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C)CC1 |r,t:2|
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853n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50602542
PNG
(CHEMBL4594870)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCN(C)CC1 |r,t:2|
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861n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50602543
PNG
(CHEMBL4598338)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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n/an/a 0.00600n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50602544
PNG
(CHEMBL4594757)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C)CC1 |r,t:2|
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n/an/a 0.00600n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50602542
PNG
(CHEMBL4594870)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCN(C)CC1 |r,t:2|
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n/an/a 0.00900n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50602544
PNG
(CHEMBL4594757)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C)CC1 |r,t:2|
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n/an/a 0.0150n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50602545
PNG
(CHEMBL4596647)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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n/an/a 0.0170n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50033762
PNG
(Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
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n/an/a 0.0180n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50602545
PNG
(CHEMBL4596647)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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n/an/a 0.149n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50602545
PNG
(CHEMBL4596647)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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n/an/a 0.224n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50602542
PNG
(CHEMBL4594870)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCN(C)CC1 |r,t:2|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50602542
PNG
(CHEMBL4594870)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCN(C)CC1 |r,t:2|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50033762
PNG
(Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50602544
PNG
(CHEMBL4594757)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C)CC1 |r,t:2|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50602542
PNG
(CHEMBL4594870)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCN(C)CC1 |r,t:2|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50602545
PNG
(CHEMBL4596647)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50033762
PNG
(Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50602544
PNG
(CHEMBL4594757)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C)CC1 |r,t:2|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin L2


(Homo sapiens (Human))
BDBM50602542
PNG
(CHEMBL4594870)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCN(C)CC1 |r,t:2|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50602543
PNG
(CHEMBL4598338)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50602543
PNG
(CHEMBL4598338)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin L2


(Homo sapiens (Human))
BDBM50602544
PNG
(CHEMBL4594757)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C)CC1 |r,t:2|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50033762
PNG
(Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50582205
PNG
(CHEMBL5094563)
Show SMILES CC(=O)c1c(oc2ccc(O)c(CN3CCC3)c12)-c1cc(C)c(O)cn1
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Assay Description
Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01586
BindingDB Entry DOI: 10.7270/Q24T6P88
More data for this
Ligand-Target Pair
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50582194
PNG
(CHEMBL5085116)
Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)c(C)c1
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Assay Description
Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01586
BindingDB Entry DOI: 10.7270/Q24T6P88
More data for this
Ligand-Target Pair
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50582183
PNG
(CHEMBL5080207)
Show SMILES CC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)cc1
PDB

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Assay Description
Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01586
BindingDB Entry DOI: 10.7270/Q24T6P88
More data for this
Ligand-Target Pair
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50582170
PNG
(CHEMBL5074531)
Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC3)c12)-c1ccc(O)cc1
PDB

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Assay Description
Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01586
BindingDB Entry DOI: 10.7270/Q24T6P88
More data for this
Ligand-Target Pair
Cathepsin L2


(Homo sapiens (Human))
BDBM50602543
PNG
(CHEMBL4598338)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50582196
PNG
(CHEMBL5083270)
Show SMILES Oc1ccc(cc1)-c1oc2ccc(O)c(CNCC3(O)CC3)c2c1C(=O)N1CCC1
PDB

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Assay Description
Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01586
BindingDB Entry DOI: 10.7270/Q24T6P88
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50602543
PNG
(CHEMBL4598338)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50582203
PNG
(CHEMBL5077530)
Show SMILES CC(=O)c1c(oc2ccc(O)c(CN3CCC3)c12)-c1ccc(O)cn1
PDB

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Assay Description
Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01586
BindingDB Entry DOI: 10.7270/Q24T6P88
More data for this
Ligand-Target Pair
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50582197
PNG
(CHEMBL5090255)
Show SMILES Oc1ccc(cc1)-c1oc2ccc(O)c(CNCC3(O)CC3)c2c1C(=O)N1CC(F)C1
PDB

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Assay Description
Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01586
BindingDB Entry DOI: 10.7270/Q24T6P88
More data for this
Ligand-Target Pair
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50582201
PNG
(CHEMBL5080864)
Show SMILES Oc1ccc(nc1)-c1oc2ccc(O)c(CN3CCCCC3)c2c1C(=O)N1CC(F)C1
PDB

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Assay Description
Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01586
BindingDB Entry DOI: 10.7270/Q24T6P88
More data for this
Ligand-Target Pair
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50582204
PNG
(CHEMBL5080306)
Show SMILES CC(=O)c1c(oc2ccc(O)c(CN3CCCC3)c12)-c1ccc(O)cn1
PDB

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n/an/a 250n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01586
BindingDB Entry DOI: 10.7270/Q24T6P88
More data for this
Ligand-Target Pair
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50582173
PNG
(CHEMBL5079632)
Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)cc1
PDB

UniProtKB/TrEMBL

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n/an/a 270n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01586
BindingDB Entry DOI: 10.7270/Q24T6P88
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50582189
PNG
(CHEMBL5090267)
Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc2[nH]ccc2c1
PDB

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n/an/a 280n/an/an/an/an/an/a


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Assay Description
Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01586
BindingDB Entry DOI: 10.7270/Q24T6P88
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK2


(Homo sapiens (Human))
BDBM50135286
PNG
(CHEMBL3745885)
Show SMILES Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C22H15F2N5O3S/c1-29-20-13(9-19(21(29)30)33(31,32)18-5-2-14(23)10-16(18)24)11-26-22(28-20)27-15-3-4-17-12(8-15)6-7-25-17/h2-11,25H,1H3,(H,26,27,28)
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Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK2 using recombinant dephosphorylated bovine alpha- casein as substrate after 30 mins by scintillation counting ana...


Bioorg Med Chem 24: 521-44 (2016)


Article DOI: 10.1016/j.bmc.2015.11.045
BindingDB Entry DOI: 10.7270/Q24Q7WT8
More data for this
Ligand-Target Pair
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