UCSF

ZINC20114421

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2008 35 No

Popular Name: (E)-3-(4-isopentyloxyphenyl)-N-[4-methyl-2-(4-methylpiperazin-1-yl)-6-quinolyl]prop-2-enamide (E)-3-(4-isopentyloxyphenyl)-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) 6.17 11.2 -34.16 2 6 1 59 473.641 8 ↓
Mid Mid (pH 6-8) 6.17 13.4 -48 2 6 1 59 473.641 8 ↓
Mid Mid (pH 6-8) 6.17 10.94 -16.74 1 6 0 58 472.633 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 438 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 438 0.25 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 438 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Peptide ligand-binding receptors

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