UCSF

ZINC44405091

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 41 No

Popular Name: (2S)-2-[(3S)-4-[(2R)-2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propyl-piperazin-1-yl]-N-methy (2S)-2-[(3S)-4-[(2R)-2-acetamido…

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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) 3.48 14.72 -29.93 2 8 0 99 560.67 10 ↓

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 201 0.23 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.28 Binding ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1389 0.20 Binding ≤ 10μM
MC3R-1-E Melanocortin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 113 0.24 Functional ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.29 Functional ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1076 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 201 0.23 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 8 0.28 Binding ≤ 1μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 1389 0.20 Binding ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 201 0.23 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 8 0.28 Binding ≤ 10μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 1076 0.20 Functional ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 113 0.24 Functional ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 3 0.29 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% )