UCSF

ZINC13684124

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: methylBLAHdiol methylBLAHdiol

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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) 3.05 4.91 -46.7 3 3 1 45 284.379 0 ↓
Hi High (pH 8-9.5) 3.05 3.22 -52.18 1 3 -1 47 282.363 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 2 0.58 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 342 0.43 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.57 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.51 Functional ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.60 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 59 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 2 0.58 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 58.7 0.48 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 342 0.43 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 1.68 0.58 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 2 0.58 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 58.7 0.48 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 342 0.43 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 1.68 0.58 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 3.3 0.57 Functional ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 19 0.51 Functional ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 0.54 0.62 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.