UCSF

ZINC66066415

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 39 No

Popular Name: (1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-[2-(1-piperidyl)acetyl]pipe (1S,2R)-1-(3,4-dichlorophenyl)-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) 4.97 14.91 -48.02 1 6 1 48 576.564 8 ↓
Hi High (pH 8-9.5) 4.97 12.76 -17.48 0 6 0 47 575.556 8 ↓
Mid Mid (pH 6-8) 4.97 17.11 -120.25 2 6 2 49 577.572 8 ↓

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 7 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 7.3 0.29 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 7.3 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.