UCSF

ZINC27215486

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 50 No

Popular Name: benzyl-(benzyl-dioxo-BLAHyl)BLAHdione benzyl-(benzyl-dioxo-BLAHyl)BLAH…

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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) 3.39 10.65 -13.56 4 10 0 123 664.766 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 230 0.19 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 230 0.19 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 230 0.19 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 240 0.19 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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