UCSF

ZINC04668239

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 25th, 2005 27 No

Popular Name: N-(3-methoxyphenyl)-4-(4-methyl-1-piperidyl)-3-nitro-benzamide N-(3-methoxyphenyl)-4-(4-methyl-…

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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) 4.00 10.44 -18.2 1 7 0 87 369.421 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAAR1-1-E Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
TAAR1-1-E Trace Amine-associated Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3790 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_MOUSE Q923Y8 Trace Amine-associated Receptor1, Mouse 2 0.45 Binding ≤ 1μM
TAAR1_MOUSE Q923Y8 Trace Amine-associated Receptor1, Mouse 2 0.45 Binding ≤ 10μM
TAAR1_HUMAN Q96RJ0 Trace Amine-associated Receptor 1, Human 3790 0.28 Functional ≤ 10μM
TAAR1_MOUSE Q923Y8 Trace Amine-associated Receptor1, Mouse 60 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amine ligand-binding receptors
G alpha (s) signalling events

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

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