Found 58 hits of Enzyme Inhibition Constant Data 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 |
|---|
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50245305
(CHEMBL4097027)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1 Show InChI InChI=1S/C18H19N5O2S/c1-13-5-3-6-14(9-13)22-17-11-18(21-12-20-17)23-15-7-4-8-16(10-15)26(24,25)19-2/h3-12,19H,1-2H3,(H2,20,21,22,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of EGFR (unknown origin) |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50245299
(CHEMBL4065426)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(c3)[N+]([O-])=O)ncn2)c1 Show InChI InChI=1S/C17H16N6O4S/c1-18-28(26,27)15-7-3-5-13(9-15)22-17-10-16(19-11-20-17)21-12-4-2-6-14(8-12)23(24)25/h2-11,18H,1H3,(H2,19,20,21,22) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of EGFR (unknown origin) |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245254
(CHEMBL4094739)Show SMILES CCS(=O)(=O)c1ccc(cc1Nc1cc(Nc2ccc(Cl)cn2)ncn1)S(=O)(=O)NC Show InChI InChI=1S/C18H19ClN6O4S2/c1-3-30(26,27)15-6-5-13(31(28,29)20-2)8-14(15)24-17-9-18(23-11-22-17)25-16-7-4-12(19)10-21-16/h4-11,20H,3H2,1-2H3,(H2,21,22,23,24,25) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of mammalian ribonucleotide reductase |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50245315
(CHEMBL4087038)Show SMILES CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1 Show InChI InChI=1S/C18H16ClF3N6O3S/c1-23-32(29,30)12-3-4-14(31-9-18(20,21)22)13(6-12)27-16-7-17(26-10-25-16)28-15-5-2-11(19)8-24-15/h2-8,10,23H,9H2,1H3,(H2,24,25,26,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of mammalian ribonucleotide reductase |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245253
(CHEMBL4074231)Show SMILES CNS(=O)(=O)c1ccc(c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1)S(C)(=O)=O Show InChI InChI=1S/C17H17ClN6O4S2/c1-19-30(27,28)12-4-5-14(29(2,25)26)13(7-12)23-16-8-17(22-10-21-16)24-15-6-3-11(18)9-20-15/h3-10,19H,1-2H3,(H2,20,21,22,23,24) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of mammalian ribonucleotide reductase |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50197739
(CHEMBL3915155)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 Show InChI InChI=1S/C17H16ClN5O2S/c1-19-26(24,25)15-4-2-3-14(9-15)23-17-10-16(20-11-21-17)22-13-7-5-12(18)6-8-13/h2-11,19H,1H3,(H2,20,21,22,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of EGFR (unknown origin) |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245317
(CHEMBL4102182)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(cn3)C(F)(F)F)ncn2)c1 Show InChI InChI=1S/C17H15F3N6O2S/c1-21-29(27,28)13-4-2-3-12(7-13)25-15-8-16(24-10-23-15)26-14-6-5-11(9-22-14)17(18,19)20/h2-10,21H,1H3,(H2,22,23,24,25,26) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of mammalian ribonucleotide reductase |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50245263
(CHEMBL4086869)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(ncn2)N(C)c2cccc(C)c2)c1 Show InChI InChI=1S/C19H21N5O2S/c1-14-6-4-8-16(10-14)24(3)19-12-18(21-13-22-19)23-15-7-5-9-17(11-15)27(25,26)20-2/h4-13,20H,1-3H3,(H,21,22,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4 |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245298
(CHEMBL4066586)Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc(Nc3cccc(C)c3)n2)c1 Show InChI InChI=1S/C17H18N6O2S/c1-12-5-3-6-13(9-12)21-16-19-11-20-17(23-16)22-14-7-4-8-15(10-14)26(24,25)18-2/h3-11,18H,1-2H3,(H2,19,20,21,22,23) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50245252
(CHEMBL4102486)Show SMILES CNS(=O)(=O)c1ccc(OC)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1 Show InChI InChI=1S/C17H17ClN6O3S/c1-19-28(25,26)12-4-5-14(27-2)13(7-12)23-16-8-17(22-10-21-16)24-15-6-3-11(18)9-20-15/h3-10,19H,1-2H3,(H2,20,21,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of full length His6-tagged BRAF (unknown origin) expressed in baculovirus expression system assessed as reduction in MEK phosphorylation b... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245260
(CHEMBL4061645)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1 Show InChI InChI=1S/C16H15ClN6O2S/c1-18-26(24,25)13-4-2-3-12(7-13)22-15-8-16(21-10-20-15)23-14-6-5-11(17)9-19-14/h2-10,18H,1H3,(H2,19,20,21,22,23) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50197800
(CHEMBL3896012)Show SMILES CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 Show InChI InChI=1S/C19H17ClF3N5O3S/c1-24-32(29,30)14-6-7-16(31-10-19(21,22)23)15(8-14)28-18-9-17(25-11-26-18)27-13-4-2-12(20)3-5-13/h2-9,11,24H,10H2,1H3,(H2,25,26,27,28) | PDB
KEGG
UniProtKB/SwissProt
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GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50245261
(CHEMBL4084208)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(c3)C(C)C)ncn2)c1 Show InChI InChI=1S/C20H23N5O2S/c1-14(2)15-6-4-7-16(10-15)24-19-12-20(23-13-22-19)25-17-8-5-9-18(11-17)28(26,27)21-3/h4-14,21H,1-3H3,(H2,22,23,24,25) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Cross inhibitory potency of compound on Saccharomyces cerevisiae R2 C-terminal peptide on Saccharomyces cerevisiae ribonucleotide reductase |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245305
(CHEMBL4097027)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1 Show InChI InChI=1S/C18H19N5O2S/c1-13-5-3-6-14(9-13)22-17-11-18(21-12-20-17)23-15-7-4-8-16(10-15)26(24,25)19-2/h3-12,19H,1-2H3,(H2,20,21,22,23) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of NEP 24.11 from rat kidney |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50197718
(CHEMBL3940073)Show SMILES CNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 Show InChI InChI=1S/C18H15ClF3N5O3S/c1-23-31(28,29)13-6-7-15(30-18(20,21)22)14(8-13)27-17-9-16(24-10-25-17)26-12-4-2-11(19)3-5-12/h2-10,23H,1H3,(H2,24,25,26,27) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245246
(CHEMBL4064225)Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc(Nc3ccc(Cl)cc3)n2)c1 Show InChI InChI=1S/C16H15ClN6O2S/c1-18-26(24,25)14-4-2-3-13(9-14)22-16-20-10-19-15(23-16)21-12-7-5-11(17)6-8-12/h2-10,18H,1H3,(H2,19,20,21,22,23) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245261
(CHEMBL4084208)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(c3)C(C)C)ncn2)c1 Show InChI InChI=1S/C20H23N5O2S/c1-14(2)15-6-4-7-16(10-15)24-19-12-20(23-13-22-19)25-17-8-5-9-18(11-17)28(26,27)21-3/h4-14,21H,1-3H3,(H2,22,23,24,25) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50197740
(CHEMBL3973875)Show SMILES CNS(=O)(=O)c1ccc(OC)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 Show InChI InChI=1S/C18H18ClN5O3S/c1-20-28(25,26)14-7-8-16(27-2)15(9-14)24-18-10-17(21-11-22-18)23-13-5-3-12(19)4-6-13/h3-11,20H,1-2H3,(H2,21,22,23,24) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245269
(CHEMBL4067114)Show InChI InChI=1S/C17H17N5O2S/c1-18-25(23,24)15-9-5-8-14(10-15)22-17-11-16(19-12-20-17)21-13-6-3-2-4-7-13/h2-12,18H,1H3,(H2,19,20,21,22) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245308
(CHEMBL4084088)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(OC)c3)ncn2)c1 Show InChI InChI=1S/C18H19N5O3S/c1-19-27(24,25)16-8-4-6-14(10-16)23-18-11-17(20-12-21-18)22-13-5-3-7-15(9-13)26-2/h3-12,19H,1-2H3,(H2,20,21,22,23) | PDB
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| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of mammalian ribonucleotide reductase |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245300
(CHEMBL4064580)Show SMILES CNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1 Show InChI InChI=1S/C17H14ClF3N6O3S/c1-22-31(28,29)11-3-4-13(30-17(19,20)21)12(6-11)26-15-7-16(25-9-24-15)27-14-5-2-10(18)8-23-14/h2-9,22H,1H3,(H2,23,24,25,26,27) | PDB
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| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human Myc-tagged TNNI3K autophosphorylation expressed in HEKMSR2 cells after 30 mins by DELFIA |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245306
(CHEMBL4105656)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(c3)S(=O)(=O)NC)ncn2)c1 Show InChI InChI=1S/C18H20N6O4S2/c1-19-29(25,26)15-7-3-5-13(9-15)23-17-11-18(22-12-21-17)24-14-6-4-8-16(10-14)30(27,28)20-2/h3-12,19-20H,1-2H3,(H2,21,22,23,24) | PDB
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| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of mammalian ribonucleotide reductase |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245296
(CHEMBL4083270)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)S(C)(=O)=O)ncn2)c1 Show InChI InChI=1S/C18H19N5O4S2/c1-19-29(26,27)16-5-3-4-14(10-16)23-18-11-17(20-12-21-18)22-13-6-8-15(9-7-13)28(2,24)25/h3-12,19H,1-2H3,(H2,20,21,22,23) | PDB
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| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245267
(CHEMBL4102890)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1 Show InChI InChI=1S/C18H16F3N5O2S/c1-22-29(27,28)15-4-2-3-14(9-15)26-17-10-16(23-11-24-17)25-13-7-5-12(6-8-13)18(19,20)21/h2-11,22H,1H3,(H2,23,24,25,26) | PDB
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| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50197804
(CHEMBL3894005)Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 Show InChI InChI=1S/C19H21ClN6O2S/c1-21-29(27,28)15-8-9-17(26(2)3)16(10-15)25-19-11-18(22-12-23-19)24-14-6-4-13(20)5-7-14/h4-12,21H,1-3H3,(H2,22,23,24,25) | PDB
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| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245272
(CHEMBL4062372)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)ncn2)c1 Show InChI InChI=1S/C17H16ClN5O2S/c1-19-26(24,25)15-7-3-6-14(9-15)23-17-10-16(20-11-21-17)22-13-5-2-4-12(18)8-13/h2-11,19H,1H3,(H2,20,21,22,23) | PDB
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| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4 |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245309
(CHEMBL4103931)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C)cc3)ncn2)c1 Show InChI InChI=1S/C18H19N5O2S/c1-13-6-8-14(9-7-13)22-17-11-18(21-12-20-17)23-15-4-3-5-16(10-15)26(24,25)19-2/h3-12,19H,1-2H3,(H2,20,21,22,23) | PDB
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| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of mammalian ribonucleotide reductase |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50197739
(CHEMBL3915155)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 Show InChI InChI=1S/C17H16ClN5O2S/c1-19-26(24,25)15-4-2-3-14(9-15)23-17-10-16(20-11-21-17)22-13-7-5-12(18)6-8-13/h2-11,19H,1H3,(H2,20,21,22,23) | PDB
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| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity against purine binding site of Purine nucleoside Phosphorylase |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245266
(CHEMBL4094583)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1 Show InChI InChI=1S/C17H16BrN5O2S/c1-19-26(24,25)15-7-3-6-14(9-15)23-17-10-16(20-11-21-17)22-13-5-2-4-12(18)8-13/h2-11,19H,1H3,(H2,20,21,22,23) | PDB
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| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50118396
(CHEMBL3612647)Show InChI InChI=1S/C13H13N5O2S/c1-14-21(19,20)10-4-2-3-9(7-10)18-13-11-5-6-15-12(11)16-8-17-13/h2-8,14H,1H3,(H2,15,16,17,18) | PDB
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| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50197732
(CHEMBL3940816)Show SMILES CNS(=O)(=O)c1ccc(Cl)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 Show InChI InChI=1S/C17H15Cl2N5O2S/c1-20-27(25,26)13-6-7-14(19)15(8-13)24-17-9-16(21-10-22-17)23-12-4-2-11(18)3-5-12/h2-10,20H,1H3,(H2,21,22,23,24) | PDB
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| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50197734
(CHEMBL3903801)Show SMILES CNS(=O)(=O)c1ccc(C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 Show InChI InChI=1S/C18H18ClN5O2S/c1-12-3-8-15(27(25,26)20-2)9-16(12)24-18-10-17(21-11-22-18)23-14-6-4-13(19)5-7-14/h3-11,20H,1-2H3,(H2,21,22,23,24) | PDB
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| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245295
(CHEMBL4073726)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(OC)cc3)ncn2)c1 Show InChI InChI=1S/C18H19N5O3S/c1-19-27(24,25)16-5-3-4-14(10-16)23-18-11-17(20-12-21-18)22-13-6-8-15(26-2)9-7-13/h3-12,19H,1-2H3,(H2,20,21,22,23) | PDB
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| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50245253
(CHEMBL4074231)Show SMILES CNS(=O)(=O)c1ccc(c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1)S(C)(=O)=O Show InChI InChI=1S/C17H17ClN6O4S2/c1-19-30(27,28)12-4-5-14(29(2,25)26)13(7-12)23-16-8-17(22-10-21-16)24-15-6-3-11(18)9-20-15/h3-10,19H,1-2H3,(H2,20,21,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
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| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of full length His6-tagged BRAF (unknown origin) expressed in baculovirus expression system assessed as reduction in MEK phosphorylation b... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245273
(CHEMBL4100539)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(c3)S(C)(=O)=O)ncn2)c1 Show InChI InChI=1S/C18H19N5O4S2/c1-19-29(26,27)16-8-4-6-14(10-16)23-18-11-17(20-12-21-18)22-13-5-3-7-15(9-13)28(2,24)25/h3-12,19H,1-2H3,(H2,20,21,22,23) | PDB
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| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4 |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50197733
(CHEMBL3912821)Show SMILES CNS(=O)(=O)c1ccc(F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 Show InChI InChI=1S/C17H15ClFN5O2S/c1-20-27(25,26)13-6-7-14(19)15(8-13)24-17-9-16(21-10-22-17)23-12-4-2-11(18)3-5-12/h2-10,20H,1H3,(H2,21,22,23,24) | PDB
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| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of mammalian ribonucleotide reductase |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50245254
(CHEMBL4094739)Show SMILES CCS(=O)(=O)c1ccc(cc1Nc1cc(Nc2ccc(Cl)cn2)ncn1)S(=O)(=O)NC Show InChI InChI=1S/C18H19ClN6O4S2/c1-3-30(26,27)15-6-5-13(31(28,29)20-2)8-14(15)24-17-9-18(23-11-22-17)25-16-7-4-12(19)10-21-16/h4-11,20H,3H2,1-2H3,(H2,21,22,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
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PC cid
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UniChem
Similars
| Article
PubMed
| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of full length His6-tagged BRAF (unknown origin) expressed in baculovirus expression system assessed as reduction in MEK phosphorylation b... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50197718
(CHEMBL3940073)Show SMILES CNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 Show InChI InChI=1S/C18H15ClF3N5O3S/c1-23-31(28,29)13-6-7-15(30-18(20,21)22)14(8-13)27-17-9-16(24-10-25-17)26-12-4-2-11(19)3-5-12/h2-10,23H,1H3,(H2,24,25,26,27) | PDB
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| n/a | n/a | 320 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4 |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245262
(CHEMBL4076602)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(c3)C(C)(C)C)ncn2)c1 Show InChI InChI=1S/C21H25N5O2S/c1-21(2,3)15-7-5-8-16(11-15)25-19-13-20(24-14-23-19)26-17-9-6-10-18(12-17)29(27,28)22-4/h5-14,22H,1-4H3,(H2,23,24,25,26) | PDB
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| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50197802
(CHEMBL3948258)Show SMILES CNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 Show InChI InChI=1S/C18H18ClN5O2S2/c1-20-28(25,26)14-7-8-16(27-2)15(9-14)24-18-10-17(21-11-22-18)23-13-5-3-12(19)4-6-13/h3-11,20H,1-2H3,(H2,21,22,23,24) | PDB
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| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of mammalian ribonucleotide reductase |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50245262
(CHEMBL4076602)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(c3)C(C)(C)C)ncn2)c1 Show InChI InChI=1S/C21H25N5O2S/c1-21(2,3)15-7-5-8-16(11-15)25-19-13-20(24-14-23-19)26-17-9-6-10-18(12-17)29(27,28)22-4/h5-14,22H,1-4H3,(H2,23,24,25,26) | PDB
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| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of EGFR (unknown origin) |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50245255
(CHEMBL4070430)Show SMILES CNS(=O)(=O)c1ccc(c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1)S(=O)(=O)C(C)C Show InChI InChI=1S/C19H21ClN6O4S2/c1-12(2)31(27,28)16-6-5-14(32(29,30)21-3)8-15(16)25-18-9-19(24-11-23-18)26-17-7-4-13(20)10-22-17/h4-12,21H,1-3H3,(H2,22,23,24,25,26) | PDB
MMDB
NCI pathway
Reactome pathway
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of full length His6-tagged BRAF (unknown origin) expressed in baculovirus expression system assessed as reduction in MEK phosphorylation b... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50118389
(CHEMBL3612641)Show InChI InChI=1S/C12H12N6O2S/c1-13-21(19,20)9-4-2-3-8(5-9)18-12-10-11(15-6-14-10)16-7-17-12/h2-7,13H,1H3,(H2,14,15,16,17,18) | PDB
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4 |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245299
(CHEMBL4065426)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(c3)[N+]([O-])=O)ncn2)c1 Show InChI InChI=1S/C17H16N6O4S/c1-18-28(26,27)15-7-3-5-13(9-15)22-17-10-16(19-11-20-17)21-12-4-2-6-14(8-12)23(24)25/h2-11,18H,1H3,(H2,19,20,21,22) | PDB
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human Myc-tagged TNNI3K autophosphorylation expressed in HEKMSR2 cells after 30 mins by DELFIA |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245307
(CHEMBL4065137)Show InChI InChI=1S/C17H16FN5O2S/c1-19-26(24,25)13-6-4-5-12(9-13)22-16-10-17(21-11-20-16)23-15-8-3-2-7-14(15)18/h2-11,19H,1H3,(H2,20,21,22,23) | PDB
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| n/a | n/a | 630 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245314
(CHEMBL4077229)Show SMILES CNS(=O)(=O)c1cccc(Nc2ccnc(Nc3cccc(C)c3)n2)c1 Show InChI InChI=1S/C18H19N5O2S/c1-13-5-3-6-14(11-13)22-18-20-10-9-17(23-18)21-15-7-4-8-16(12-15)26(24,25)19-2/h3-12,19H,1-2H3,(H2,20,21,22,23) | PDB
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| n/a | n/a | 630 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity of compound against mammalian ribonucleotide reductase; Range is 8-20 |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50245260
(CHEMBL4061645)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1 Show InChI InChI=1S/C16H15ClN6O2S/c1-18-26(24,25)13-4-2-3-12(7-13)22-15-8-16(21-10-20-15)23-14-6-5-11(17)9-19-14/h2-10,18H,1H3,(H2,19,20,21,22,23) | PDB
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| n/a | n/a | 630 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of EGFR (unknown origin) |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245268
(CHEMBL4084939)Show InChI InChI=1S/C12H15N5O2S/c1-13-11-7-12(16-8-15-11)17-9-4-3-5-10(6-9)20(18,19)14-2/h3-8,14H,1-2H3,(H2,13,15,16,17) | PDB
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| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245270
(CHEMBL4085055)Show InChI InChI=1S/C18H19N5O2S/c1-13-6-3-4-9-16(13)23-18-11-17(20-12-21-18)22-14-7-5-8-15(10-14)26(24,25)19-2/h3-12,19H,1-2H3,(H2,20,21,22,23) | PDB
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| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50245306
(CHEMBL4105656)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(c3)S(=O)(=O)NC)ncn2)c1 Show InChI InChI=1S/C18H20N6O4S2/c1-19-29(25,26)15-7-3-5-13(9-15)23-17-11-18(22-12-21-17)24-14-6-4-8-16(10-14)30(27,28)20-2/h3-12,19-20H,1-2H3,(H2,21,22,23,24) | PDB
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| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of EGFR (unknown origin) |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50245265
(CHEMBL4074045)Show SMILES CNS(=O)(=O)c1cccc(c1)N(C)c1cc(Nc2cccc(C)c2)ncn1 Show InChI InChI=1S/C19H21N5O2S/c1-14-6-4-7-15(10-14)23-18-12-19(22-13-21-18)24(3)16-8-5-9-17(11-16)27(25,26)20-2/h4-13,20H,1-3H3,(H,21,22,23) | PDB
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| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4 |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50245316
(CHEMBL4091362)Show SMILES CNS(=O)(=O)c1ccc(c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1)S(=O)(=O)C(C)(C)C Show InChI InChI=1S/C20H23ClN6O4S2/c1-20(2,3)32(28,29)16-7-6-14(33(30,31)22-4)9-15(16)26-18-10-19(25-12-24-18)27-17-8-5-13(21)11-23-17/h5-12,22H,1-4H3,(H2,23,24,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
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| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of full length His6-tagged BRAF (unknown origin) expressed in baculovirus expression system assessed as reduction in MEK phosphorylation b... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245263
(CHEMBL4086869)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(ncn2)N(C)c2cccc(C)c2)c1 Show InChI InChI=1S/C19H21N5O2S/c1-14-6-4-8-16(10-14)24(3)19-12-18(21-13-22-19)23-15-7-5-9-17(11-15)27(25,26)20-2/h4-13,20H,1-3H3,(H,21,22,23) | PDB
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| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50197736
(CHEMBL3981783)Show SMILES CNc1ccc(cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1)S(=O)(=O)NC Show InChI InChI=1S/C18H19ClN6O2S/c1-20-15-8-7-14(28(26,27)21-2)9-16(15)25-18-10-17(22-11-23-18)24-13-5-3-12(19)4-6-13/h3-11,20-21H,1-2H3,(H2,22,23,24,25) | PDB
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| n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245271
(CHEMBL4103005)Show SMILES CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccccc3OC)ncn2)c1 Show InChI InChI=1S/C18H19N5O3S/c1-19-27(24,25)14-7-5-6-13(10-14)22-17-11-18(21-12-20-17)23-15-8-3-4-9-16(15)26-2/h3-12,19H,1-2H3,(H2,20,21,22,23) | PDB
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| Article
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| n/a | n/a | 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4 |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245297
(CHEMBL4061427)Show SMILES CNS(=O)(=O)c1cccc(Nc2ccnc(Nc3cccc(C)c3)c2)c1 Show InChI InChI=1S/C19H20N4O2S/c1-14-5-3-6-15(11-14)23-19-13-17(9-10-21-19)22-16-7-4-8-18(12-16)26(24,25)20-2/h3-13,20H,1-2H3,(H2,21,22,23) | PDB
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| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50245265
(CHEMBL4074045)Show SMILES CNS(=O)(=O)c1cccc(c1)N(C)c1cc(Nc2cccc(C)c2)ncn1 Show InChI InChI=1S/C19H21N5O2S/c1-14-6-4-7-15(10-14)23-18-12-19(22-13-21-18)24(3)16-8-5-9-17(11-16)27(25,26)20-2/h4-13,20H,1-3H3,(H,21,22,23) | PDB
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| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3... |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50245254
(CHEMBL4094739)Show SMILES CCS(=O)(=O)c1ccc(cc1Nc1cc(Nc2ccc(Cl)cn2)ncn1)S(=O)(=O)NC Show InChI InChI=1S/C18H19ClN6O4S2/c1-3-30(26,27)15-6-5-13(31(28,29)20-2)8-14(15)24-17-9-18(23-11-22-17)25-16-7-4-12(19)10-21-16/h4-11,20H,3H2,1-2H3,(H2,21,22,23,24,25) | PDB
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B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of EGFR (unknown origin) |
J Med Chem 61: 3076-3088 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00125
BindingDB Entry DOI: 10.7270/Q2Z3221C |
More data for this
Ligand-Target Pair | |
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