UCSF

ZINC28390400

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 27th, 2009 20 Yes

Popular Name: 8-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethoxy]quinolin-2-amine 8-[(1S)-1-methyl-2-pyrrolidin-1-…

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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) 2.57 6.97 -35.12 3 4 1 53 272.372 4 ↓
Hi High (pH 8-9.5) 2.57 4.4 -11.47 2 4 0 51 271.364 4 ↓
Mid Mid (pH 6-8) 2.57 7.48 -84.26 4 4 2 54 273.38 4 ↓

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 70 0.50 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 360 0.45 Functional ≤ 10μM
Z80175-2-O IMR-32 (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 360 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 70 0.50 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 70 0.50 Binding ≤ 10μM
Z80175 Z80175 IMR-32 (Neuroblastoma Cells) 360 0.45 Functional ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 360 0.45 Functional ≤ 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% )