Found 74 hits Enz. Inhib. hit(s) with all data for entry = 50001439 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279757
(CHEMBL4166160)Show SMILES NS(=O)(=O)c1ccc(s1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C47H67N7O10/c1-26(2)18-35(39(55)22-41(57)50-28(5)43(59)51-36(19-27(3)4)40(56)23-42(58)63-9)52-44(60)37(20-29-24-48-33-16-12-10-14-31(29)33)53-45(61)38(54-46(62)64-47(6,7)8)21-30-25-49-34-17-13-11-15-32(30)34/h10-17,24-28,35-40,48-49,55-56H,18-23H2,1-9H3,(H,50,57)(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t28?,35?,36?,37-,38?,39?,40?/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279715
(CHEMBL4162544)Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(F)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H13FN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279763
(CHEMBL4162308)Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| <1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279744
(CHEMBL4165984)Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(C#N)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C15H13N7O2S2/c16-6-9-7-18-15(11-3-4-13(25-11)26(17,23)24)20-14(9)19-12-5-10(21-22-12)8-1-2-8/h3-5,7-8H,1-2H2,(H2,17,23,24)(H2,18,19,20,21,22) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of hog kidney renin at 10e-9 M concentration |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279743
(CHEMBL4170479)Show SMILES NS(=O)(=O)c1ccc(s1)-c1nccc(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H14N6O2S2/c15-24(21,22)13-4-3-10(23-13)14-16-6-5-11(18-14)17-12-7-9(19-20-12)8-1-2-8/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279773
(CHEMBL4173915)Show SMILES Cc1cnc(nc1Nc1cc([nH]n1)C1CC1)-c1ccc(s1)S(N)(=O)=O Show InChI InChI=1S/C15H16N6O2S2/c1-8-7-17-15(11-4-5-13(24-11)25(16,22)23)19-14(8)18-12-6-10(20-21-12)9-2-3-9/h4-7,9H,2-3H2,1H3,(H2,16,22,23)(H2,17,18,19,20,21) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279720
(CHEMBL4177229)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(CC#N)cc1 Show InChI InChI=1S/C22H17ClN6/c23-16-7-8-18-17(11-16)22(26-20-12-19(28-29-20)14-5-6-14)27-21(25-18)15-3-1-13(2-4-15)9-10-24/h1-4,7-8,11-12,14H,5-6,9H2,(H2,25,26,27,28,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279737
(CHEMBL4170653)Show SMILES NS(=O)(=O)c1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C20H17ClN6O2S/c21-13-6-7-16-15(9-13)20(24-18-10-17(26-27-18)11-4-5-11)25-19(23-16)12-2-1-3-14(8-12)30(22,28)29/h1-3,6-11H,4-5H2,(H2,22,28,29)(H2,23,24,25,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HMG-CoA reductase in rat liver microsomes |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50279743
(CHEMBL4170479)Show SMILES NS(=O)(=O)c1ccc(s1)-c1nccc(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H14N6O2S2/c15-24(21,22)13-4-3-10(23-13)14-16-6-5-11(18-14)17-12-7-9(19-20-12)8-1-2-8/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of hog kidney renin at 10e-9 M concentration |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50279737
(CHEMBL4170653)Show SMILES NS(=O)(=O)c1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C20H17ClN6O2S/c21-13-6-7-16-15(9-13)20(24-18-10-17(26-27-18)11-4-5-11)25-19(23-16)12-2-1-3-14(8-12)30(22,28)29/h1-3,6-11H,4-5H2,(H2,22,28,29)(H2,23,24,25,26,27) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50279759
(CHEMBL4172982)Show SMILES NS(=O)(=O)c1cccc(c1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C46H63N5O10/c1-29(2)22-35(39(52)26-41(54)47-31(5)43(56)48-36(23-30(3)4)40(53)27-42(55)60-6)49-44(57)37(24-32-16-10-7-11-17-32)50-45(58)38(25-33-18-12-8-13-19-33)51-46(59)61-28-34-20-14-9-15-21-34/h7-21,29-31,35-40,52-53H,22-28H2,1-6H3,(H,47,54)(H,48,56)(H,49,57)(H,50,58)(H,51,59)/t31?,35?,36?,37-,38?,39?,40?/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of human plasma renin at 10e-9 M concentration |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50279757
(CHEMBL4166160)Show SMILES NS(=O)(=O)c1ccc(s1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C47H67N7O10/c1-26(2)18-35(39(55)22-41(57)50-28(5)43(59)51-36(19-27(3)4)40(56)23-42(58)63-9)52-44(60)37(20-29-24-48-33-16-12-10-14-31(29)33)53-45(61)38(54-46(62)64-47(6,7)8)21-30-25-49-34-17-13-11-15-32(30)34/h10-17,24-28,35-40,48-49,55-56H,18-23H2,1-9H3,(H,50,57)(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t28?,35?,36?,37-,38?,39?,40?/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50279763
(CHEMBL4162308)Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM50279733
(CHEMBL4174082)Show SMILES N#Cc1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1 Show InChI InChI=1S/C21H16N6/c22-12-13-4-3-5-15(10-13)20-23-17-7-2-1-6-16(17)21(25-20)24-19-11-18(26-27-19)14-8-9-14/h1-7,10-11,14H,8-9H2,(H2,23,24,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GSK3beta (unknown origin) using HSSPHQ(Sp)EDEEE as substrate by pyruvate kinase-lactate dehydrogenase coupled assay |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50279744
(CHEMBL4165984)Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(C#N)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C15H13N7O2S2/c16-6-9-7-18-15(11-3-4-13(25-11)26(17,23)24)20-14(9)19-12-5-10(21-22-12)8-1-2-8/h3-5,7-8H,1-2H2,(H2,17,23,24)(H2,18,19,20,21,22) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50279733
(CHEMBL4174082)Show SMILES N#Cc1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1 Show InChI InChI=1S/C21H16N6/c22-12-13-4-3-5-15(10-13)20-23-17-7-2-1-6-16(17)21(25-20)24-19-11-18(26-27-19)14-8-9-14/h1-7,10-11,14H,8-9H2,(H2,23,24,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50279715
(CHEMBL4162544)Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(F)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H13FN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HMG-CoA reductase in rat liver microsomes |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279734
(CHEMBL4177445)Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C16H15ClN6O2S/c17-12-8-19-15(10-3-5-11(6-4-10)26(18,24)25)21-16(12)20-14-7-13(22-23-14)9-1-2-9/h3-9H,1-2H2,(H2,18,24,25)(H2,19,20,21,22,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279723
(CHEMBL4165949)Show SMILES NC(=O)c1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C21H17ClN6O/c22-14-6-7-16-15(9-14)21(25-18-10-17(27-28-18)11-4-5-11)26-20(24-16)13-3-1-2-12(8-13)19(23)29/h1-3,6-11H,4-5H2,(H2,23,29)(H2,24,25,26,27,28) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279759
(CHEMBL4172982)Show SMILES NS(=O)(=O)c1cccc(c1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C46H63N5O10/c1-29(2)22-35(39(52)26-41(54)47-31(5)43(56)48-36(23-30(3)4)40(53)27-42(55)60-6)49-44(57)37(24-32-16-10-7-11-17-32)50-45(58)38(25-33-18-12-8-13-19-33)51-46(59)61-28-34-20-14-9-15-21-34/h7-21,29-31,35-40,52-53H,22-28H2,1-6H3,(H,47,54)(H,48,56)(H,49,57)(H,50,58)(H,51,59)/t31?,35?,36?,37-,38?,39?,40?/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50279763
(CHEMBL4162308)Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of hog kidney renin at 10e-9 M concentration |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50279742
(CHEMBL4166840)Show SMILES N#Cc1ccc(cc1)-c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1 Show InChI InChI=1S/C21H16N6/c22-12-13-5-7-15(8-6-13)20-23-17-4-2-1-3-16(17)21(25-20)24-19-11-18(26-27-19)14-9-10-14/h1-8,11,14H,9-10H2,(H2,23,24,25,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of recombinant SRC (unknown origin) using polyE4Y as substrate by pyruvate kinase-lactate dehydrogenase coupled assay |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50279743
(CHEMBL4170479)Show SMILES NS(=O)(=O)c1ccc(s1)-c1nccc(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H14N6O2S2/c15-24(21,22)13-4-3-10(23-13)14-16-6-5-11(18-14)17-12-7-9(19-20-12)8-1-2-8/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50279773
(CHEMBL4173915)Show SMILES Cc1cnc(nc1Nc1cc([nH]n1)C1CC1)-c1ccc(s1)S(N)(=O)=O Show InChI InChI=1S/C15H16N6O2S2/c1-8-7-17-15(11-4-5-13(24-11)25(16,22)23)19-14(8)18-12-6-10(20-21-12)9-2-3-9/h4-7,9H,2-3H2,1H3,(H2,16,22,23)(H2,17,18,19,20,21) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50279733
(CHEMBL4174082)Show SMILES N#Cc1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1 Show InChI InChI=1S/C21H16N6/c22-12-13-4-3-5-15(10-13)20-23-17-7-2-1-6-16(17)21(25-20)24-19-11-18(26-27-19)14-8-9-14/h1-7,10-11,14H,8-9H2,(H2,23,24,25,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of hog kidney renin at 10e-9 M concentration |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50279751
(CHEMBL4162719)Show SMILES NS(=O)(=O)c1ccc(cc1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C20H17ClN6O2S/c21-13-5-8-16-15(9-13)20(24-18-10-17(26-27-18)11-1-2-11)25-19(23-16)12-3-6-14(7-4-12)30(22,28)29/h3-11H,1-2H2,(H2,22,28,29)(H2,23,24,25,26,27) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279748
(CHEMBL4170446)Show SMILES OCc1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C21H18ClN5O/c22-15-6-7-17-16(9-15)21(24-19-10-18(26-27-19)13-4-5-13)25-20(23-17)14-3-1-2-12(8-14)11-28/h1-3,6-10,13,28H,4-5,11H2,(H2,23,24,25,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of hog kidney renin at 10e-9 M concentration |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279736
(CHEMBL4162511)Show SMILES NC(=O)Cc1ccc(cc1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C22H19ClN6O/c23-15-7-8-17-16(10-15)22(26-20-11-18(28-29-20)13-5-6-13)27-21(25-17)14-3-1-12(2-4-14)9-19(24)30/h1-4,7-8,10-11,13H,5-6,9H2,(H2,24,30)(H2,25,26,27,28,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279751
(CHEMBL4162719)Show SMILES NS(=O)(=O)c1ccc(cc1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C20H17ClN6O2S/c21-13-5-8-16-15(9-13)20(24-18-10-17(26-27-18)11-1-2-11)25-19(23-16)12-3-6-14(7-4-12)30(22,28)29/h3-11H,1-2H2,(H2,22,28,29)(H2,23,24,25,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of human plasma renin at 10e-9 M concentration |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279750
(CHEMBL4159344)Show SMILES NC(=O)c1ccc(cc1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C21H17ClN6O/c22-14-7-8-16-15(9-14)21(25-18-10-17(27-28-18)11-1-2-11)26-20(24-16)13-5-3-12(4-6-13)19(23)29/h3-11H,1-2H2,(H2,23,29)(H2,24,25,26,27,28) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HMG-CoA reductase in rat liver microsomes |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279746
(CHEMBL4169382)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1cccc(CC#N)c1 Show InChI InChI=1S/C22H17ClN6/c23-16-6-7-18-17(11-16)22(26-20-12-19(28-29-20)14-4-5-14)27-21(25-18)15-3-1-2-13(10-15)8-9-24/h1-3,6-7,10-12,14H,4-5,8H2,(H2,25,26,27,28,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279733
(CHEMBL4174082)Show SMILES N#Cc1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1 Show InChI InChI=1S/C21H16N6/c22-12-13-4-3-5-15(10-13)20-23-17-7-2-1-6-16(17)21(25-20)24-19-11-18(26-27-19)14-8-9-14/h1-7,10-11,14H,8-9H2,(H2,23,24,25,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279742
(CHEMBL4166840)Show SMILES N#Cc1ccc(cc1)-c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1 Show InChI InChI=1S/C21H16N6/c22-12-13-5-7-15(8-6-13)20-23-17-4-2-1-3-16(17)21(25-20)24-19-11-18(26-27-19)14-9-10-14/h1-8,11,14H,9-10H2,(H2,23,24,25,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 46 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279735
(CHEMBL4173877)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1cccc(c1)C#N Show InChI InChI=1S/C21H15ClN6/c22-15-6-7-17-16(9-15)21(25-19-10-18(27-28-19)13-4-5-13)26-20(24-17)14-3-1-2-12(8-14)11-23/h1-3,6-10,13H,4-5H2,(H2,24,25,26,27,28) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279777
(CHEMBL4172772)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccccc1 Show InChI InChI=1S/C20H16ClN5/c21-14-8-9-16-15(10-14)20(23-18-11-17(25-26-18)12-6-7-12)24-19(22-16)13-4-2-1-3-5-13/h1-5,8-12H,6-7H2,(H2,22,23,24,25,26) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM50279742
(CHEMBL4166840)Show SMILES N#Cc1ccc(cc1)-c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1 Show InChI InChI=1S/C21H16N6/c22-12-13-5-7-15(8-6-13)20-23-17-4-2-1-3-16(17)21(25-20)24-19-11-18(26-27-19)14-9-10-14/h1-8,11,14H,9-10H2,(H2,23,24,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GSK3beta (unknown origin) using HSSPHQ(Sp)EDEEE as substrate by pyruvate kinase-lactate dehydrogenase coupled assay |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279781
(CHEMBL4162101)Show SMILES Clc1ccc2nc(NC3CCC3)nc(Nc3cc([nH]n3)C3CC3)c2c1 Show InChI InChI=1S/C18H19ClN6/c19-11-6-7-14-13(8-11)17(23-18(21-14)20-12-2-1-3-12)22-16-9-15(24-25-16)10-4-5-10/h6-10,12H,1-5H2,(H3,20,21,22,23,24,25) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 72 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279802
(CHEMBL4159392)Show SMILES Fc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)N1CCCCCC1 Show InChI InChI=1S/C20H23FN6/c21-14-7-8-16-15(11-14)19(23-18-12-17(25-26-18)13-5-6-13)24-20(22-16)27-9-3-1-2-4-10-27/h7-8,11-13H,1-6,9-10H2,(H2,22,23,24,25,26) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 81 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279793
(CHEMBL4174513)Show SMILES COc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)N1CCCCCC1 Show InChI InChI=1S/C21H26N6O/c1-28-15-8-9-17-16(12-15)20(23-19-13-18(25-26-19)14-6-7-14)24-21(22-17)27-10-4-2-3-5-11-27/h8-9,12-14H,2-7,10-11H2,1H3,(H2,22,23,24,25,26) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 82 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HMG-CoA reductase in rat liver microsomes |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279724
(CHEMBL4167265)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C21H15ClN6/c22-15-7-8-17-16(9-15)21(25-19-10-18(27-28-19)13-5-6-13)26-20(24-17)14-3-1-12(11-23)2-4-14/h1-4,7-10,13H,5-6H2,(H2,24,25,26,27,28) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 88 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279722
(CHEMBL4170024)Show SMILES Cc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)N1CCCCCC1 Show InChI InChI=1S/C21H26N6/c1-14-6-9-17-16(12-14)20(23-19-13-18(25-26-19)15-7-8-15)24-21(22-17)27-10-4-2-3-5-11-27/h6,9,12-13,15H,2-5,7-8,10-11H2,1H3,(H2,22,23,24,25,26) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 98 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HMG-CoA reductase in rat liver microsomes |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50279742
(CHEMBL4166840)Show SMILES N#Cc1ccc(cc1)-c1nc(Nc2cc([nH]n2)C2CC2)c2ccccc2n1 Show InChI InChI=1S/C21H16N6/c22-12-13-5-7-15(8-6-13)20-23-17-4-2-1-3-16(17)21(25-20)24-19-11-18(26-27-19)14-9-10-14/h1-8,11,14H,9-10H2,(H2,23,24,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50279744
(CHEMBL4165984)Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(C#N)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C15H13N7O2S2/c16-6-9-7-18-15(11-3-4-13(25-11)26(17,23)24)20-14(9)19-12-5-10(21-22-12)8-1-2-8/h3-5,7-8H,1-2H2,(H2,17,23,24)(H2,18,19,20,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 147 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HMG-CoA reductase in rat liver microsomes |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279799
(CHEMBL4164081)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)N1CCCCCC1 Show InChI InChI=1S/C20H23ClN6/c21-14-7-8-16-15(11-14)19(23-18-12-17(25-26-18)13-5-6-13)24-20(22-16)27-9-3-1-2-4-10-27/h7-8,11-13H,1-6,9-10H2,(H2,22,23,24,25,26) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HMG-CoA reductase in rat liver microsomes |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279786
(CHEMBL4166603)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)N1CCCOCC1 Show InChI InChI=1S/C19H21ClN6O/c20-13-4-5-15-14(10-13)18(22-17-11-16(24-25-17)12-2-3-12)23-19(21-15)26-6-1-8-27-9-7-26/h4-5,10-12H,1-3,6-9H2,(H2,21,22,23,24,25) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HMG-CoA reductase in rat liver microsomes |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279785
(CHEMBL4176818)Show SMILES CC(=O)N1CCCN(CC1)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C21H24ClN7O/c1-13(30)28-7-2-8-29(10-9-28)21-23-17-6-5-15(22)11-16(17)20(25-21)24-19-12-18(26-27-19)14-3-4-14/h5-6,11-12,14H,2-4,7-10H2,1H3,(H2,23,24,25,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HMG-CoA reductase in rat liver microsomes |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50279724
(CHEMBL4167265)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C21H15ClN6/c22-15-7-8-17-16(9-15)21(25-19-10-18(27-28-19)13-5-6-13)26-20(24-17)14-3-1-12(11-23)2-4-14/h1-4,7-10,13H,5-6H2,(H2,24,25,26,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM50279724
(CHEMBL4167265)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C21H15ClN6/c22-15-7-8-17-16(9-15)21(25-19-10-18(27-28-19)13-5-6-13)26-20(24-17)14-3-1-12(11-23)2-4-14/h1-4,7-10,13H,5-6H2,(H2,24,25,26,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HMG-CoA reductase in rat liver microsomes |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279930
(CHEMBL4173464)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)N1CCNC(=O)CC1 Show InChI InChI=1S/C19H20ClN7O/c20-12-3-4-14-13(9-12)18(23-16-10-15(25-26-16)11-1-2-11)24-19(22-14)27-7-5-17(28)21-6-8-27/h3-4,9-11H,1-2,5-8H2,(H,21,28)(H2,22,23,24,25,26) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50279735
(CHEMBL4173877)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1cccc(c1)C#N Show InChI InChI=1S/C21H15ClN6/c22-15-6-7-17-16(9-15)21(25-19-10-18(27-28-19)13-4-5-13)26-20(24-17)14-3-1-2-12(8-14)11-23/h1-3,6-10,13H,4-5H2,(H2,24,25,26,27,28) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of recombinant SRC (unknown origin) using polyE4Y as substrate by pyruvate kinase-lactate dehydrogenase coupled assay |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
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