Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50464136
Substrate
n/a
Meas. Tech.
ChEMBL_1780155 (CHEMBL4237147)
IC50
>25000±n/a nM
Citation
 Peng, P; Chen, H; Zhu, Y; Wang, Z; Li, J; Luo, RH; Wang, J; Chen, L; Yang, LM; Jiang, H; Xie, X; Wu, B; Zheng, YT; Liu, H Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists. J Med Chem 61:9621-9636 (2018) [PubMed]  Article 
Target
Name:
Cytochrome P450 1A2
Synonyms:
CP1A2_HUMAN | CYP1A2 | CYPIA2 | Cholesterol 25-hydroxylase | Cytochrome P(3)450 | Cytochrome P450 1A | Cytochrome P450 1A2 (CYP1A2) | Cytochrome P450 4 | Cytochrome P450-P3
Type:
Enzyme
Mol. Mass.:
58423.38
Organism:
Homo sapiens (Human)
Description:
P05177
Residue:
516
Sequence:
MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN
  
Inhibitor
Name:
BDBM50464136
Synonyms:
CHEMBL4249798
Type:
Small organic molecule
Emp. Form.:
C27H39F2N5OS
Mol. Mass.:
519.693
SMILES:
[H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2|
Structure:
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