UCSF

ZINC20114433

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2008 32 Yes

Popular Name: (2S)-2-(2,4-dichlorophenoxy)-N-[4-methyl-2-(4-methylpiperazin-1-yl)-6-quinolyl]propanamide (2S)-2-(2,4-dichlorophenoxy)-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) 5.44 9.81 -39.26 2 6 1 59 474.412 5 ↓
Mid Mid (pH 6-8) 5.44 12.01 -52.8 2 6 1 59 474.412 5 ↓
Mid Mid (pH 6-8) 5.44 9.55 -21.45 1 6 0 58 473.404 5 ↓

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 790 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 790 0.27 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 790 0.27 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% )