UCSF

ZINC04632541

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 15th, 2005 26 Yes

Popular Name: DNC003779 DNC003779

Find On: PubMed — Wikipedia — Google

CAS Number: 210688-56-5

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) 3.62 -2.55 -54.89 2 4 1 36 350.486 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 525 0.34 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 36 0.40 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1023 0.32 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 127 0.37 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2682 0.30 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 42 0.40 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 1842 0.31 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 2748 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 127 0.37 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 42 0.40 Binding ≤ 1μM
5HT1A_MOUSE Q64264 Serotonin 1a (5-HT1a) Receptor, Mouse 525 0.34 Binding ≤ 1μM
5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 36.4 0.40 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1023 0.32 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 127 0.37 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2748 0.30 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2682 0.30 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 42 0.40 Binding ≤ 10μM
5HT1A_MOUSE Q64264 Serotonin 1a (5-HT1a) Receptor, Mouse 525 0.34 Binding ≤ 10μM
5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 36.4 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (z) signalling events
Serotonin receptors

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

No pre-computed analogs available. Try a structural similarity search.