UCSF

ZINC13679816

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 20 Yes

Popular Name: methylBLAHol methylBLAHol

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) 3.55 8.06 -45.06 2 2 1 25 268.38 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 0 0.00 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 48 0.51 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 11 0.56 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.63 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.52 Functional ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.61 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 18 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 0.39 0.66 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 17.5 0.54 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 52.5 0.51 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 11.3 0.56 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 1.5 0.62 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 0.39 0.66 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 17.5 0.54 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 52.5 0.51 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 11.3 0.56 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 1.5 0.62 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 6.93 0.57 Functional ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 33.5 0.52 Functional ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 1.69 0.61 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.