UCSF

ZINC28257058

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 31 No

Popular Name: (E)-ethyl-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]BLAH (E)-ethyl-[(2E)-2-(3-ethyl-1,3-b…

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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) 2.17 16.16 -24.8 0 4 1 27 408.525 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-2-E Neurokinin 1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_RAT P14600 Neurokinin 1 Receptor, Rat 4200 0.24 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.