| Reaction Details |
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 | Report a problem with these data |
| Target | Poly [ADP-ribose] polymerase 1 |
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| Ligand | BDBM431646 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_2211541 (CHEMBL5124490) |
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| IC50 | 37±n/a nM |
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| Citation |  Nizi, MG; Maksimainen, MM; Lehtiö, L; Tabarrini, O Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules. J Med Chem65:7532-7560 (2022) [PubMed] Article |
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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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| BDBM431646 |
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| n/a |
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| Name | BDBM431646 |
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| Synonyms: | 5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1- yl]propoxy)propan-2-yl]amino]-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one | US10550105, Example 561 | US10550105, Example 661 | US10870641, Example 661 | US11014913, Example 661 |
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| Type | Small organic molecule |
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| Emp. Form. | C20H23F6N7O3 |
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| Mol. Mass. | 523.4321 |
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| SMILES | C[C@@H](COCCC(=O)N1CCN(CC1)c1ncc(cn1)C(F)(F)F)Nc1cn[nH]c(=O)c1C(F)(F)F |r| |
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| Structure | 
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