UCSF

ZINC26817456

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 24 Yes

Popular Name: L000440 L000440

Find On: PubMed — Wikipedia — Google

CAS Number: 179333-18-7

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) 2.39 9.01 -11.25 1 6 0 61 320.4 4 ↓
Mid Mid (pH 6-8) 2.39 6.8 -12.97 1 6 0 61 320.4 4 ↓
Mid Mid (pH 6-8) 2.39 9.53 -110.06 3 6 2 63 322.416 4 ↓
Mid Mid (pH 6-8) 2.39 9.46 -34.38 2 6 1 62 321.408 4 ↓
Lo Low (pH 4.5-6) 2.39 10.94 -39.59 2 6 1 62 321.408 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 181 0.39 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 2250 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3.6 0.49 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 181 0.39 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2250 0.33 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3.6 0.49 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 181 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
Serotonin receptors

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