UCSF

ZINC49126187

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 24th, 2010 35 Yes

Popular Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3 [(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) 5.50 11.63 -53.03 2 4 1 45 489.602 4 ↓
Hi High (pH 8-9.5) 5.50 9.24 -14.37 1 4 0 44 488.594 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.30 Binding ≤ 10μM
MC3R-1-E Melanocortin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3050 0.22 Functional ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.31 Functional ≤ 10μM
MC5R-1-E Melanocortin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.22 Functional ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1120 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 7.91 0.32 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 36 0.30 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 7.91 0.32 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 36 0.30 Binding ≤ 10μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 1120 0.24 Functional ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 3050 0.22 Functional ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 18 0.31 Functional ≤ 10μM
MC5R_HUMAN P33032 Melanocortin Receptor 5, Human 3600 0.22 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Peptide ligand-binding receptors
Voltage gated Potassium channels

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