UCSF

ZINC13684087

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: chloro-methyl-BLAHol chloro-methyl-BLAHol

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) 4.42 8.06 -43.92 2 2 1 25 302.825 0 ↓

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 1 0.60 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.51 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 19 0.51 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.55 Functional ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 0.812830516 0.61 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3.54813389 0.56 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 24.6 0.51 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 18.7 0.52 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 0.1 0.67 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 0.812830516 0.61 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3.54813389 0.56 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 24.6 0.51 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 18.7 0.52 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 0.1 0.67 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 0.46 0.62 Functional ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 6.1 0.55 Functional ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 0.1 0.67 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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