UCSF

ZINC13795575

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 31 Yes

Popular Name: N-[(1S)-2-dimethylamino-2-oxo-1-phenyl-ethyl]-2-phenyl-quinoline-4-carboxamide N-[(1S)-2-dimethylamino-2-oxo-1-…

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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) 3.75 10.87 -15.89 1 5 0 62 409.489 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 488 0.29 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 488 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins

Rings

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

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