UCSF

ZINC43063438

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 40 No

Popular Name: N-[(2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cy N-[(2S)-2-[4-[(3S,4R)-1-tert-but…

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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) 5.19 14.88 -54.39 1 6 1 48 561.782 8 ↓
Hi High (pH 8-9.5) 5.19 12.49 -15.97 0 6 0 47 560.774 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MC3R-1-E Melanocortin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.18 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 29 0.26 Binding ≤ 10μM
MC5R-1-E Melanocortin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 660 0.22 Binding ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.20 Binding ≤ 10μM
MC3R-1-E Melanocortin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.20 Functional ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.26 Functional ≤ 10μM
MC5R-1-E Melanocortin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.19 Functional ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 28 0.26 Binding ≤ 1μM
MC5R_HUMAN P33032 Melanocortin Receptor 5, Human 660 0.22 Binding ≤ 1μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 1800 0.20 Binding ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 6500 0.18 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 28 0.26 Binding ≤ 10μM
MC5R_HUMAN P33032 Melanocortin Receptor 5, Human 660 0.22 Binding ≤ 10μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 890 0.21 Functional ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 2000 0.20 Functional ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 25 0.27 Functional ≤ 10μM
MC5R_HUMAN P33032 Melanocortin Receptor 5, Human 2800 0.19 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% )