Reaction Details  Report a problem with these data
Target
Cytochrome P450 4A11
Ligand
BDBM50591515
Substrate
n/a
Meas. Tech.
ChEMBL_2200603 (CHEMBL5113119)
IC50
610±n/a nM
Citation
 Kawamura, M; Kobashi, Y; Tanaka, H; Bohno-Mikami, A; Hamada, M; Ito, Y; Hirata, T; Ohara, H; Kojima, N; Koretsune, H; Gunji, E; Fukunaga, T; Inatani, S; Hasegawa, Y; Suzuki, A; Takahashi, T; Kakinuma, H Discovery of Novel Pyrazolylpyridine Derivatives for 20-Hydroxyeicosatetraenoic Acid Synthase Inhibitors with Selective CYP4A11/4F2 Inhibition. J Med Chem 65:14599-14613 (2022) [PubMed]  Article
Target
Name:
Cytochrome P450 4A11
Synonyms:
1.14.14.1 | 1.14.14.80 | 20-HETE synthase | 20-hydroxyeicosatetraenoic acid synthase | CP4AB_HUMAN | CYP4A11 | CYP4A2 | CYP4AII | CYPIVA11 | Cytochrome P-450HK-omega | Cytochrome P450 4A11 | Cytochrome P450HL-omega | Fatty acid omega-hydroxylase | Lauric acid omega-hydroxylase | Long-chain fatty acid omega-monooxygenase | Synonyms=CYP4A2
Type:
PROTEIN
Mol. Mass.:
59367.30
Organism:
Homo sapiens
Description:
ChEMBL_119703
Residue:
519
Sequence:
MSVSVLSPSRLLGDVSGILQAASLLILLLLLIKAVQLYLHRQWLLKALQQFPCPPSHWLFGHIQELQQDQELQRIQKWVETFPSACPHWLWGGKVRVQLYDPDYMKVILGRSDPKSHGSYRFLAPWIGYGLLLLNGQTWFQHRRMLTPAFHYDILKPYVGLMADSVRVMLDKWEELLGQDSPLEVFQHVSLMTLDTIMKCAFSHQGSIQVDRNSQSYIQAISDLNNLVFSRVRNAFHQNDTIYSLTSAGRWTHRACQLAHQHTDQVIQLRKAQLQKEGELEKIKRKRHLDFLDILLLAKMENGSILSDKDLRAEVDTFMFEGHDTTASGISWILYALATHPKHQERCREEIHSLLGDGASITWNHLDQMPYTTMCIKEALRLYPPVPGIGRELSTPVTFPDGRSLPKGIMVLLSIYGLHHNPKVWPNPEVFDPFRFAPGSAQHSHAFLPFSGGSRNCIGKQFAMNELKVATALTLLRFELLPDPTRIPIPIARLVLKSKNGIHLRLRRLPNPCEDKDQL
  
Inhibitor
Name:
BDBM50591515
Synonyms:
CHEMBL5203135
Type:
Small organic molecule
Emp. Form.:
C17H22N4O2
Mol. Mass.:
314.3822
SMILES:
CC(=O)N[C@H]1CC[C@H](COc2ccc(nc2)-c2ccn[nH]2)CC1 |r,wU:7.7,wD:4.3,(-8.55,-3.62,;-7.22,-2.85,;-7.22,-1.31,;-5.88,-3.62,;-4.55,-2.85,;-3.22,-3.62,;-1.89,-2.86,;-1.89,-1.32,;-.55,-.55,;.78,-1.32,;2.12,-.55,;3.45,-1.31,;4.78,-.54,;4.78,1,;3.45,1.77,;2.12,1,;6.11,1.77,;7.52,1.14,;8.55,2.29,;7.78,3.62,;6.27,3.3,;-3.22,-.54,;-4.55,-1.32,)|
Structure:
Search PDB for entries with ligand similarity: