UCSF

ZINC13679811

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 18 Yes

Popular Name: methylBLAH methylBLAH

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) 3.93 9.59 -39.86 1 1 1 4 258.41 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 11 0.62 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 299 0.51 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.55 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 207 0.52 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.55 Functional ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.58 Functional ≤ 10μM
DRD2-5-E Dopamine D2 Receptor (cluster #5 Of 24), Eukaryotic Eukaryotes 198 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 10.7 0.62 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 198 0.52 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 299 0.51 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 79.1 0.55 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 10.7 0.62 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 198 0.52 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 299 0.51 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 79.1 0.55 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 207 0.52 Functional ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 92 0.55 Functional ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 33.7 0.58 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.