UCSF

ZINC36285731

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 41 No

Popular Name: (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(2-guanidinoethyl)-2-oxo-piperazin-1-yl] (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) 0.91 10.19 -116.55 9 10 2 161 563.678 11 ↓
Mid Mid (pH 6-8) 0.78 9.91 -46.77 8 10 1 162 562.67 10 ↓
Mid Mid (pH 6-8) 0.91 9.87 -47.31 8 10 1 159 562.67 11 ↓

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 470 0.22 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.27 Binding ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1120 0.20 Binding ≤ 10μM
MC3R-1-E Melanocortin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 84 0.24 Functional ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.30 Functional ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 353 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 470 0.22 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 11 0.27 Binding ≤ 1μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 1120 0.20 Binding ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 470 0.22 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 11 0.27 Binding ≤ 10μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 353 0.22 Functional ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 84 0.24 Functional ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 2.2 0.30 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% )