UCSF

ZINC13560675

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 23 Yes

Popular Name: CP 226269 CP 226269

Find On: PubMed — Wikipedia — Google

CAS Number: 220941-93-5

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) 2.06 6.65 -36.59 2 4 1 36 311.384 3 ↓
Mid Mid (pH 6-8) 2.06 8.67 -49.73 2 4 1 36 311.384 3 ↓
Mid Mid (pH 6-8) 2.06 6.36 -9.06 1 4 0 35 310.376 3 ↓

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 200 0.41 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 560 0.38 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 36 0.45 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 55 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 400 0.39 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 400 0.39 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 400 0.39 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 120 0.42 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 527 0.38 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 560 0.38 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 22 0.47 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3.6 0.51 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 300 0.40 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 200 0.41 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 400 0.39 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 400 0.39 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 400 0.39 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 120 0.42 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 527 0.38 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 560 0.38 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 22 0.47 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3.6 0.51 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 300 0.40 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 200 0.41 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 (z) signalling events
Peptide ligand-binding receptors
Serotonin receptors

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

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