UCSF

ZINC58534068

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 39 No

Popular Name: 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-isopropyl-pyrrolidine-3-carbonyl]-6-methyl-spi 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(…

Find On: PubMed — Wikipedia — Google

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) 6.23 15.92 -59.34 1 5 1 58 557.105 4 ↓
Mid Mid (pH 6-8) 6.23 13.46 -15.54 0 5 0 57 556.097 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.29 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.29 Functional ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 295 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 6.6 0.29 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 6.6 0.29 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 9.8 0.29 Functional ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 295 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events
G alpha (s) signalling events
Peptide ligand-binding receptors

Rings

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

No pre-computed analogs available. Try a structural similarity search.