Covpdb









Ligand
Ligand Name:   neratinib
Ligand Type:   non-polymer
Ligand ID:   COVPDB910 PubChem:   9915743
Synonym(s):  
  •   698387-09-6
  • hki-272
  • neratinib (hki-272)
  • nerlynx
  • hki 272
  • neratinib(hki-272)
  • unii-jjh94r3pwb
  • pb-272
  • jjh94r3pwb
  • (2e)-n-[4-[[3-chloro-4-[(pyridin-2-yl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
  • chembl180022
  • 698387-09-6 (free base)
  • hki272
  • way-179272
  • (e)-n-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide
  • c30h29cln6o3
  • n-(4-(3-chloro-4-(2-pyridinylmethoxy)anilino)-3-cyano-7-ethoxy-6-quinolyl)-4-(dimethylamino)-2-butenamide
  • (2e)-n-(4-((3-chloro-4-((pyridin-2-yl)methoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide
  • (2e)-n-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide
  • (2e)-n-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
  • (e)-n-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
  • neratinib [usan:inn]
  • (e)-n-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide
  • pb 272
  • neratinib hki 272
  • pubchem22399
  • tube708
  • neratinib (usan/inn)
  • neratinib - hki-272
  • cc-32
  • schembl571762
  • schembl571763
  • gtpl5686
  • chebi:61397
  • amy9255
  • cdp-820
  • dtxsid70220132
  • ex-a062
  • qcr-104
  • syn1140
  • neratinib(hki-272)/hki272
  • bcpp000151
  • 876310-02-0
  • aob87125
  • zinc3916214
  • abp000871
  • bdbm50161957
  • mfcd09752958
  • nsc757439
  • nsc800803
  • s2150
  • way-179272-b
  • akos005146340
  • akos025149637
  • bcp9000984
  • ccg-270036
  • db11828
  • nsc-757439
  • nsc-800803
  • sb16595
  • ncgc00241101-01
  • ncgc00241101-03
  • ncgc00241101-09
  • ac-25073
  • as-16279
  • hy-32721
  • ab0008022
  • x2638
  • ec-000.2260
  • a25338
  • d08950
  • z-3202
  • 387n096
  • q-101402
  • q6995920
  • brd-k85606544-001-01-8
  • (2e)-n-(4-((3-chloro-4-((pyridin-2-yl)methoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide neratinib
  • (2e)-n-[4-[[3-chloro-4-[(pyridin-2-yl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;hki-272
  • (e)-4-dimethylamino-but-2-enoic acid {4-[3-chloro-4-(pyridin-2-ylmethoxy)-phenylamino]-3-cyano-7-ethoxy-quinolin-6-yl}-amide
  • 2-butenamide, n-(4-((3-chloro-4-(2-pyridinylmethoxy)phenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-, (2e)-
  • 4-dimethylamino-but-2-enoic acid {4-[3-chloro-4-(pyridin-2-ylmethoxy)-phenylamino]-3-cyano-7-ethoxy-quinolin-6-yl}-amide
  • n-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide
  • n-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide
show 82 synonym(s)
DrugBank:   DB11828 ChEMBL:   CHEMBL180022
Canonical SMILES:   CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Standard InChI:   InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
Molecular Formula:   C30H29ClN6O3 Mol. Weight:   556.199 logP:   5.93248
HBD:   2 HBA:   8
#Rotatable Bonds:   11 TPSA:   112.4

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Epidermal growth factor receptor P00533 (EGFR_HUMAN) Homo sapiens (Human) 3W2Q HKI IC50 : 66 nM PDBBind SHOW