Reaction Details Report a problem with these data
Target
D(3) dopamine receptor
Ligand
BDBM50026746
Substrate
n/a
Meas. Tech.
ChEMBL_1437449 (CHEMBL3387259)
Ki
0.620000±n/a nM
Citation
 Vass, M; Agai-Csongor, E; Horti, F; Keseru, GM Multiple fragment docking and linking in primary and secondary pockets of dopamine receptors. ACS Med Chem Lett 5:1010-4 (2014) [PubMed]  Article 
Target
Name:
D(3) dopamine receptor
Synonyms:
DOPAMINE D3 | DRD3 | DRD3_HUMAN | Dopamine D3 receptor | Dopamine D3 receptor (D3) | Dopamine D3 receptor (D3R) | Dopamine receptor | Dopamine receptor (D3) | Dopamine receptor D3
Type:
n/a
Mol. Mass.:
44243.43
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
400
Sequence:
MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC
  
Inhibitor
Name:
BDBM50026746
Synonyms:
CHEMBL3335471
Type:
Small organic molecule
Emp. Form.:
C22H30F3N5O
Mol. Mass.:
437.5017
SMILES:
NCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cc(cc(c2)C(F)(F)F)C#N)CC1 |r,wU:5.4,wD:8.8,(44.7,-19.21,;43.93,-20.55,;42.39,-20.55,;41.62,-21.88,;41.62,-19.21,;40.08,-19.21,;39.31,-20.55,;37.77,-20.55,;37,-19.21,;35.46,-19.21,;34.69,-17.88,;33.15,-17.88,;32.38,-19.21,;30.84,-19.21,;30.07,-17.88,;30.84,-16.54,;32.38,-16.54,;28.53,-17.88,;27.76,-19.21,;26.22,-19.21,;25.45,-17.88,;26.22,-16.54,;27.76,-16.54,;25.45,-15.21,;26.22,-13.88,;23.91,-15.21,;24.68,-13.88,;25.45,-20.55,;24.68,-21.88,;37.77,-17.88,;39.31,-17.88,)|
Structure:
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