Reaction Details Report a problem with these data
Target
Apelin receptor
Ligand
BDBM32307
Substrate
n/a
Meas. Tech.
ChEMBL_855886 (CHEMBL2161530)
IC50
1750±n/a nM
Citation
 Maloney, PR; Khan, P; Hedrick, M; Gosalia, P; Milewski, M; Li, L; Roth, GP; Sergienko, E; Suyama, E; Sugarman, E; Nguyen, K; Mehta, A; Vasile, S; Su, Y; Stonich, D; Nguyen, H; Zeng, FY; Novo, AM; Vicchiarelli, M; Diwan, J; Chung, TD; Smith, LH; Pinkerton, AB Discovery of 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate (ML221) as a functional antagonist of the apelin (APJ) receptor. Bioorg Med Chem Lett 22:6656-60 (2012) [PubMed]  Article 
Target
Name:
Apelin receptor
Synonyms:
AGTRL1 | APJ | APJ_HUMAN | APLNR | Angiotensin receptor-like 1 | Apelin receptor | Apelin receptor (APJ) | G-protein coupled receptor APJ | G-protein coupled receptor HG11
Type:
Enzyme Catalytic Domain
Mol. Mass.:
42664.06
Organism:
Homo sapiens (Human)
Description:
P35414
Residue:
380
Sequence:
MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRSSREKRRSADIFIASLAVADLTFVVTLPLWATYTYRDYDWPFGTFFCKLSSYLIFVNMYASVFCLTGLSFDRYLAIVRPVANARLRLRVSGAVATAVLWVLAALLAMPVMVLRTTGDLENTTKVQCYMDYSMVATVSSEWAWEVGLGVSSTTVGFVVPFTIMLTCYFFIAQTIAGHFRKERIEGLRKRRRLLSIIVVLVVTFALCWMPYHLVKTLYMLGSLLHWPCDFDLFLMNIFPYCTCISYVNSCLNPFLYAFFDPRFRQACTSMLCCGQSRCAGTSHSSSGEKSASYSSGHSQGPGPNMGKGGEQMHEKSIPYSQETLVVD
  
Inhibitor
Name:
BDBM32307
Synonyms:
4-chloro-3-nitro-benzoic acid [4-keto-6-[[(4-methylpyrimidin-2-yl)thio]methyl]pyran-3-yl] ester | 4-chloro-3-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester | MLS000696790 | SMR000237277 | [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 4-chloranyl-3-nitro-benzoate | [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate | cid_12005992
Type:
Small organic molecule
Emp. Form.:
C18H12ClN3O6S
Mol. Mass.:
433.822
SMILES:
Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c(c3)[N+]([O-])=O)co2)n1
Structure:
Search PDB for entries with ligand similarity: