| Reaction Details |
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 | Report a problem with these data |
| Target | Poly [ADP-ribose] polymerase 1 |
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| Ligand | BDBM50120726 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_159659 (CHEMBL761787) |
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| Ki | 6±n/a nM |
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| Citation |  Canan Koch, SS; Thoresen, LH; Tikhe, JG; Maegley, KA; Almassy, RJ; Li, J; Yu, XH; Zook, SE; Kumpf, RA; Zhang, C; Boritzki, TJ; Mansour, RN; Zhang, KE; Ekker, A; Calabrese, CR; Curtin, NJ; Kyle, S; Thomas, HD; Wang, LZ; Calvert, AH; Golding, BT; Griffin, RJ; Newell, DR; Webber, SE; Hostomsky, Z Novel tricyclic poly(ADP-ribose) polymerase-1 inhibitors with potent anticancer chemopotentiating activity: design, synthesis, and X-ray cocrystal structure. J Med Chem45:4961-74 (2002) [PubMed] |
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| More Info.: | Get all data from this article, Assay Method |
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| Poly [ADP-ribose] polymerase 1 |
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| Name: | Poly [ADP-ribose] polymerase 1 |
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| Synonyms: | (ARTD1 or PARP1) | 2.4.2.- | 2.4.2.30 | ADP-ribosyltransferase diphtheria toxin-like 1 | ADPRT | ADPRT 1 | ARTD1 | DNA ADP-ribosyltransferase PARP1 | Human diphtheria toxin-like ADP-ribosyltransferase (ARTD1 or PARP1) | NAD(+) ADP-ribosyltransferase 1 | NT-PARP-1 | PARP-1 | PARP1 | PARP1_HUMAN | PPOL | Poly [ADP-ribose] polymerase (PARP) | Poly [ADP-ribose] polymerase 1 (PARP) | Poly [ADP-ribose] polymerase 1 (PARP-1) | Poly [ADP-ribose] polymerase 1 (PARP1) | Poly [ADP-ribose] polymerase 1, 24-kDa form | Poly [ADP-ribose] polymerase 1, 28-kDa form | Poly [ADP-ribose] polymerase 1, 89-kDa form | Poly [ADP-ribose] polymerase 1, processed C-terminus | Poly [ADP-ribose] polymerase 1, processed N-terminus | Poly [ADP-ribose] polymerase-1 | Poly(ADP-ribose) polymerase 1 (PARP1) | Poly(ADP-ribose) polymerase-1 (ARTD1/PARP1) | Poly[ADP-ribose] synthase 1 | Protein poly-ADP-ribosyltransferase PARP1 | Synonyms=ADPRT |
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| Type: | n/a |
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| Mol. Mass.: | 113114.22 |
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| Organism: | Homo sapiens (Human) |
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| Description: | P09874 |
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| Residue: | 1014 |
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| Sequence: | MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPHWYHFSCFWKV
GHSIRHPDVEVDGFSELRWDDQQKVKKTAEAGGVTGKGQDGIGSKAEKTLGDFAAEYAKS
NRSTCKGCMEKIEKGQVRLSKKMVDPEKPQLGMIDRWYHPGCFVKNREELGFRPEYSASQ
LKGFSLLATEDKEALKKQLPGVKSEGKRKGDEVDGVDEVAKKKSKKEKDKDSKLEKALKA
QNDLIWNIKDELKKVCSTNDLKELLIFNKQQVPSGESAILDRVADGMVFGALLPCEECSG
QLVFKSDAYYCTGDVTAWTKCMVKTQTPNRKEWVTPKEFREISYLKKLKVKKQDRIFPPE
TSASVAATPPPSTASAPAAVNSSASADKPLSNMKILTLGKLSRNKDEVKAMIEKLGGKLT
GTANKASLCISTKKEVEKMNKKMEEVKEANIRVVSEDFLQDVSASTKSLQELFLAHILSP
WGAEVKAEPVEVVAPRGKSGAALSKKSKGQVKEEGINKSEKRMKLTLKGGAAVDPDSGLE
HSAHVLEKGGKVFSATLGLVDIVKGTNSYYKLQLLEDDKENRYWIFRSWGRVGTVIGSNK
LEQMPSKEDAIEHFMKLYEEKTGNAWHSKNFTKYPKKFYPLEIDYGQDEEAVKKLTVNPG
TKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAV
SQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRG
GSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIE
REGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADM
VSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSA
NISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTSLW
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|
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| BDBM50120726 |
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| n/a |
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| Name | BDBM50120726 |
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| Synonyms: | 2-(3-Trifluoromethyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one | CHEMBL439984 |
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| Type | Small organic molecule |
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| Emp. Form. | C18H13F3N2O |
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| Mol. Mass. | 330.3038 |
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| SMILES | FC(F)(F)c1cccc(c1)-c1[nH]c2cccc3C(=O)NCCc1c23 |
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| Structure | 
|
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