UCSF

ZINC23282651

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 28th, 2008 24 Yes

Popular Name: 4-(4-bromophenyl)-1-(1H-indol-3-ylmethyl)piperidin-4-ol 4-(4-bromophenyl)-1-(1H-indol-3-…

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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) 4.12 9.17 -43.44 3 3 1 40 386.313 3 ↓
Hi High (pH 8-9.5) 4.12 6.89 -8.82 2 3 0 39 385.305 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.41 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 652 0.36 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.46 Binding ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4.8 0.49 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 110 0.41 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 652 0.36 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 12.1 0.46 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4.8 0.49 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 110 0.41 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 652 0.36 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 12.1 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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

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