UCSF

ZINC03811315

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 19 Yes

CAS Numbers: 146798-66-5 , 156907-84-5

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 7.04 -46.15 1 3 1 39 282.429 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2590 0.41 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1305 0.43 Binding ≤ 10μM
DRD2-8-E Dopamine D2 Receptor (cluster #8 Of 24), Eukaryotic Eukaryotes 6270 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 447 0.47 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3884 0.40 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 6270 0.38 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1305 0.43 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2590 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )