UCSF

ZINC13983546

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 36 Yes

Popular Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydro [(3S,4R)-1-tert-butyl-4-(2,4-dif…

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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) 5.59 12.36 -49.2 2 4 1 45 507.592 4 ↓
Hi High (pH 8-9.5) 5.59 9.95 -15.23 1 4 0 44 506.584 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 176 0.26 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 62 0.28 Functional ≤ 10μM
MC5R-1-E Melanocortin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.21 Functional ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6570 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 176 0.26 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 176 0.26 Binding ≤ 10μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 6570 0.20 Functional ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 62 0.28 Functional ≤ 10μM
MC5R_HUMAN P33032 Melanocortin Receptor 5, Human 3500 0.21 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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