UCSF

ZINC58519681

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 38 Yes

Popular Name: N-[(2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4-me 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) 4.56 13.4 -48.59 1 6 1 48 535.744 9 ↓
Mid Mid (pH 6-8) 4.56 11.11 -17.18 0 6 0 47 534.736 9 ↓
Lo Low (pH 4.5-6) 4.56 15.17 -96.46 2 6 2 49 536.752 9 ↓

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 4700 0.20 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.27 Binding ≤ 10μM
MC5R-1-E Melanocortin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.22 Binding ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.20 Binding ≤ 10μM
MC3R-1-E Melanocortin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 880 0.22 Functional ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.29 Functional ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 560 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 23 0.28 Binding ≤ 1μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 3600 0.20 Binding ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 4700 0.20 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 23 0.28 Binding ≤ 10μM
MC5R_HUMAN P33032 Melanocortin Receptor 5, Human 1100 0.22 Binding ≤ 10μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 560 0.23 Functional ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 880 0.22 Functional ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 29 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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.