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Structure paper

TitleChemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Journal, issue, pagesChemMedChem, Vol. 12, Page 999-1011, Year 2017
Publish dateMar 31, 2017 (structure data deposition date)
AuthorsHeinzlmeir, S. / Lohse, J. / Treiber, T. / Kudlinzki, D. / Linhard, V. / Gande, S.L. / Sreeramulu, S. / Saxena, K. / Liu, X. / Wilhelm, M. ...Heinzlmeir, S. / Lohse, J. / Treiber, T. / Kudlinzki, D. / Linhard, V. / Gande, S.L. / Sreeramulu, S. / Saxena, K. / Liu, X. / Wilhelm, M. / Schwalbe, H. / Kuster, B. / Medard, G.
External linksChemMedChem / PubMed:28544567
MethodsX-ray diffraction
Resolution1.099 - 1.889 Å
Structure data

PDB-5njz:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1g
Method: X-RAY DIFFRACTION / Resolution: 1.768 Å

PDB-5nk0:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1j
Method: X-RAY DIFFRACTION / Resolution: 1.597 Å

PDB-5nk1:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1k
Method: X-RAY DIFFRACTION / Resolution: 1.548 Å

PDB-5nk2:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2b
Method: X-RAY DIFFRACTION / Resolution: 1.649 Å

PDB-5nk3:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1l
Method: X-RAY DIFFRACTION / Resolution: 1.586 Å

PDB-5nk4:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2c
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5nk5:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1m
Method: X-RAY DIFFRACTION / Resolution: 1.329 Å

PDB-5nk6:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2d
Method: X-RAY DIFFRACTION / Resolution: 1.267 Å

PDB-5nk7:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2a
Method: X-RAY DIFFRACTION / Resolution: 1.889 Å

PDB-5nk8:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2f
Method: X-RAY DIFFRACTION / Resolution: 1.761 Å

PDB-5nk9:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2e
Method: X-RAY DIFFRACTION / Resolution: 1.588 Å

PDB-5nka:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2g
Method: X-RAY DIFFRACTION / Resolution: 1.377 Å

PDB-5nkb:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 4a
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5nkc:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2h
Method: X-RAY DIFFRACTION / Resolution: 1.448 Å

PDB-5nkd:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2i
Method: X-RAY DIFFRACTION / Resolution: 1.408 Å

PDB-5nke:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3a
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-5nkf:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3b
Method: X-RAY DIFFRACTION / Resolution: 1.099 Å

PDB-5nkg:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3d
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-5nkh:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3e
Method: X-RAY DIFFRACTION / Resolution: 1.29 Å

PDB-5nki:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 4b
Method: X-RAY DIFFRACTION / Resolution: 1.675 Å

Chemicals

ChemComp-8ZH:
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide

ChemComp-HOH:
WATER

ChemComp-91E:
2-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

ChemComp-90N:
2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

ChemComp-8ZZ:
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-92Q:
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide

ChemComp-90E:
2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

ChemComp-90K:
2-[[3-[(3-aminophenyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

ChemComp-90W:
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide

ChemComp-90Z:
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide

ChemComp-912:
(2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide

ChemComp-91H:
4-[[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylamino]cyclohexane-1-carboxylic acid

ChemComp-8ZT:
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide

ChemComp-90T:
(3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid

ChemComp-91K:
2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]ethanoic acid

ChemComp-90B:
2-[[3-bromanyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

ChemComp-8ZN:
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)-5-(trifluoromethyl)phenyl]amino]-1,3-thiazole-5-carboxamide

ChemComp-8ZK:
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide

ChemComp-8ZQ:
2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

ChemComp-8ZW:
~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]-1,3-thiazole-5-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Inhibitor / Complex / Protein Tyrosine Kinase

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