UCSF

ZINC56768878

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 23 Yes

Popular Name: (3S)-8-(2,6-dimethoxyphenyl)-N,N-dimethyl-chroman-3-amine (3S)-8-(2,6-dimethoxyphenyl)-N,N…

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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) 3.77 8.52 -42.75 1 4 1 32 314.405 4 ↓
Hi High (pH 8-9.5) 3.77 5.92 -9.11 0 4 0 31 313.397 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 5.29 0.50 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 2.55 0.52 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 2.55 0.52 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 5.29 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Serotonin receptors

Rings

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

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