UCSF

ZINC66074210

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 47 No

Popular Name: N-[1-[[(1R)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butyl]carbamoyl]cyclopentyl]-1- N-[1-[[(1R)-1-benzyl-4-[4-(tetra…

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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) 6.43 15.29 -57.73 3 8 1 84 641.877 13 ↓
Hi High (pH 8-9.5) 6.43 13.05 -20.89 2 8 0 83 640.869 13 ↓
Hi High (pH 8-9.5) 6.43 15.21 -54.81 3 8 1 84 641.877 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 44.6683592 0.22 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 44.6683592 0.22 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.