UCSF

ZINC49573642

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 32 Yes

Popular Name: N-[4-[(4aS)-5-methoxy-1,3,4,4a-tetrahydropyrido[3,4-b]indol-2-yl]butyl]-1,2-dihydroisoquinoline-3-ca N-[4-[(4aS)-5-methoxy-1,3,4,4a-t…

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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) 2.88 6.79 -13.46 1 6 0 66 430.552 7 ↓
Ref Reference (pH 7) 3.15 9.29 -50.12 3 6 1 71 431.56 7 ↓
Mid Mid (pH 6-8) 2.88 9.03 -52.35 2 6 1 67 431.56 7 ↓
Mid Mid (pH 6-8) 2.88 9.03 -52.28 2 6 1 67 431.56 7 ↓
Mid Mid (pH 6-8) 3.15 7.08 -12.59 2 6 0 70 430.552 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 118 0.30 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 149 0.30 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
DRD2-15-E Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic Eukaryotes 6475 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 6 0.36 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 118 0.30 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 149 0.30 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 6475 0.23 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 6 0.36 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 118 0.30 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 149 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

Rings

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

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