UCSF

ZINC00003897

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 22 Yes

Popular Name: Ecopipam Ecopipam

Find On: PubMed — Wikipedia — Google

CAS Number: 190133-94-9

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) 4.39 8.44 -43.98 2 2 1 25 314.836 0 ↓
Hi High (pH 8-9.5) 4.39 9.19 -65.57 1 2 0 27 313.828 0 ↓
Hi High (pH 8-9.5) 4.39 6.23 -4.13 1 2 0 23 313.828 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 731 0.39 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 5520 0.33 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 80 0.45 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 980 0.38 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 4115 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 731 0.39 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 731 0.39 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 1.2 0.57 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 1.9 0.55 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 1.2 0.57 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 980 0.38 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 514 0.40 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 2 0.55 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 2 0.55 Binding ≤ 1μM
SC6A4_MOUSE Q60857 Serotonin Transporter, Mouse 80 0.45 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 80 0.45 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 731 0.39 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 731 0.39 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 1.2 0.57 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 1.9 0.55 Binding ≤ 10μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 1.2 0.57 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 980 0.38 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 514 0.40 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 5520 0.33 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 5515 0.33 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 2 0.55 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 2 0.55 Binding ≤ 10μM
SC6A4_MOUSE Q60857 Serotonin Transporter, Mouse 80 0.45 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 80 0.45 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 (s) signalling events
G alpha (z) signalling events

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