UCSF

ZINC00000393

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 2nd, 2005 16 Yes

Popular Name: DNC003653 DNC003653

Find On: PubMed — Wikipedia — Google

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) 3.19 6.64 -36.66 2 2 1 25 220.336 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 217 0.58 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 130 0.60 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.50 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 32 0.66 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 940 0.53 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1200 0.52 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 98 0.61 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 930 0.53 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 100 0.61 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 137 0.60 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 132 0.60 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 930 0.53 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 930 0.53 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 130 0.60 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 930 0.53 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 430 0.56 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 76 0.62 Binding ≤ 1μM
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 2200 0.50 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 1200 0.52 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 930 0.53 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 100 0.61 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 137 0.60 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 132 0.60 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 930 0.53 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 930 0.53 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 130 0.60 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 930 0.53 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 430 0.56 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 76 0.62 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cholesterol biosynthesis
Dopamine receptors
G alpha (i) signalling events

Rings

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