UCSF

ZINC40864877

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 37 Yes

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

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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) 2.65 11.67 -63.93 4 7 1 97 505.614 8 ↓
Mid Mid (pH 6-8) 2.65 11.34 -23.46 3 7 0 96 504.606 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 947 0.23 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.26 Binding ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.19 Binding ≤ 10μM
MC3R-1-E Melanocortin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 237 0.25 Functional ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.28 Functional ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1697 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 947 0.23 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 180 0.26 Binding ≤ 1μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 10000 0.19 Binding ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 947 0.23 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 180 0.26 Binding ≤ 10μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 1697 0.22 Functional ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 237 0.25 Functional ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 31 0.28 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% )