UCSF

ZINC36151853

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 36 Yes

Popular Name: N-[(3S)-1-[(3R)-3-[(4,4-dimethylcyclohexyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-5- N-[(3S)-1-[(3R)-3-[(4,4-dimethyl…

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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) 5.23 13.1 -57.04 2 6 1 60 509.74 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.30 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 2300 0.22 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 25 0.30 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 25 0.30 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 2300 0.22 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
G alpha (i) signalling events
G alpha (q) signalling events
Miscellaneous substrates
Peptide ligand-binding receptors
Xenobiotics

Rings

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