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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'caaveiro' and Initial = 'jm'   
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
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50591389
PNG
(CHEMBL5179778)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl |r|
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 56n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50591390
PNG
(CHEMBL5190754)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@@H](F)Cl |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50591389
PNG
(CHEMBL5179778)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl |r|
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n/an/a 3.80n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50591391
PNG
(CHEMBL5179611)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50591388
PNG
(CHEMBL5198073)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl |r|
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n/an/a 9.5n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50591392
PNG
(CHEMBL5195394)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl |r|
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n/an/a 16n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50591390
PNG
(CHEMBL5190754)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@@H](F)Cl |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50591394
PNG
(CHEMBL5172924)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(C)=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50591393
PNG
(CHEMBL5197241)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@@H](F)Cl |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50591389
PNG
(CHEMBL5179778)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl |r|
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n/an/a>5.00E+4n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50591389
PNG
(CHEMBL5179778)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50591389
PNG
(CHEMBL5179778)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)		BDBM50292538
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CN1CC[C@]2(C)[C@H]1N(C)c1ccc(O)cc21 |r|
Show InChI InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1
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n/an/an/a 1.80E+5n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry

J Med Chem 56: 2155-9 (2013)


Article DOI: 10.1021/jm301603n
BindingDB Entry DOI: 10.7270/Q2PR7X98
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)		BDBM50427552
PNG
(CHEMBL382602)
Show SMILES Cn1cc(C(N)=O)c2ccccc12
Show InChI InChI=1S/C10H10N2O/c1-12-6-8(10(11)13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H2,11,13)
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n/an/an/a 6.30E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry

J Med Chem 56: 2155-9 (2013)


Article DOI: 10.1021/jm301603n
BindingDB Entry DOI: 10.7270/Q2PR7X98
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)		BDBM50427551
PNG
(CHEMBL1499599)
Show SMILES Cc1nnc2ccc(nn12)N1CCCC1
Show InChI InChI=1S/C10H13N5/c1-8-11-12-9-4-5-10(13-15(8)9)14-6-2-3-7-14/h4-5H,2-3,6-7H2,1H3
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n/an/an/a 2.20E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry

J Med Chem 56: 2155-9 (2013)


Article DOI: 10.1021/jm301603n
BindingDB Entry DOI: 10.7270/Q2PR7X98
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)		BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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n/an/an/a 1.60E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by surface plasmon resonance analysis

J Med Chem 56: 2155-9 (2013)


Article DOI: 10.1021/jm301603n
BindingDB Entry DOI: 10.7270/Q2PR7X98
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		BDBM50229978
PNG
(5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOL...)
Show SMILES Nc1n[nH]c2nnc(cc12)-c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)
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n/an/an/a 850n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to ERK2 (unknown origin) by isothermal titration calorimetry

J Med Chem 56: 2155-9 (2013)


Article DOI: 10.1021/jm301603n
BindingDB Entry DOI: 10.7270/Q2PR7X98
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Steroid Delta-isomerase


(Pseudomonas putida)		BDBM50427553
PNG
(CHEMBL1338939)
Show SMILES NC(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C8H7F3N2O/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
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n/an/an/a 4.60E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry

J Med Chem 56: 2155-9 (2013)


Article DOI: 10.1021/jm301603n
BindingDB Entry DOI: 10.7270/Q2PR7X98
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)		BDBM50427554
PNG
(3-(3-(Trifluoromethyl)Phenyl)Acrylamide | CHEMBL10...)
Show SMILES NC(=O)\C=C\c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H8F3NO/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H2,14,15)/b5-4+
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n/an/an/a 5.00E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry

J Med Chem 56: 2155-9 (2013)


Article DOI: 10.1021/jm301603n
BindingDB Entry DOI: 10.7270/Q2PR7X98
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)		BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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n/an/an/a 1.60E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry

J Med Chem 56: 2155-9 (2013)


Article DOI: 10.1021/jm301603n
BindingDB Entry DOI: 10.7270/Q2PR7X98
More data for this
Ligand-Target Pair