UCSF

ZINC03795331

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 33 Yes

Popular Name: (3AR,7AR)-OCTAHYDRO-2-[1-IMINO-2-(2-METHOXYPHENYL)ETHYL]-7,7-DIPHENYL-4H-ISOINDOL-4-ONE (3AR,7AR)-OCTAHYDRO-2-[1-IMINO-2…

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CAS Number: 135911-02-3

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) 5.27 12.58 -32.15 2 4 1 55 439.579 6 ↓

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 9 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_MOUSE P30548 Neurokinin 1 Receptor, Mouse 8.7 0.34 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 30 0.32 Binding ≤ 1μM
NK1R_RAT P14600 Neurokinin 1 Receptor, Rat 4.16 0.36 Binding ≤ 1μM
NK1R_MOUSE P30548 Neurokinin 1 Receptor, Mouse 8.7 0.34 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 30 0.32 Binding ≤ 10μM
NK1R_RAT P14600 Neurokinin 1 Receptor, Rat 4.16 0.36 Binding ≤ 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% )