UCSF

ZINC36285903

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 38 Yes

Popular Name: (2S)-2-[(3S)-3-(2-aminoethyl)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-piperazin-1-yl]-N-m (2S)-2-[(3S)-3-(2-aminoethyl)-4-…

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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) 0.85 9.03 -127.42 7 8 2 125 521.637 9 ↓
Hi High (pH 8-9.5) 0.85 8.31 -24.27 5 8 0 122 519.621 9 ↓
Mid Mid (pH 6-8) 0.85 8.73 -58.31 6 8 1 123 520.629 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 4122 0.20 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 189 0.25 Binding ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5820 0.19 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 189 0.25 Binding ≤ 1μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 5820 0.19 Binding ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 4122 0.20 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 189 0.25 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 45 0.27 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% )