UCSF

ZINC36415068

Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2009 38 Yes

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) 3.21 12.44 -64.1 4 7 1 97 519.641 9
Mid Mid (pH 6-8) 3.21 12.11 -23.32 3 7 0 96 518.633 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 727 0.23 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.26 Binding ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.18 Binding ≤ 10μM
MC3R-1-E Melanocortin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 149 0.25 Functional ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.28 Functional ≤ 10μM
MSHR-1-E Melanocortin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1505 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 727 0.23 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 76 0.26 Binding ≤ 1μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 10000 0.18 Binding ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 727 0.23 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 76 0.26 Binding ≤ 10μM
MSHR_HUMAN Q01726 Melanocortin Receptor 1, Human 1505 0.21 Functional ≤ 10μM
MC3R_HUMAN P41968 Melanocortin Receptor 3, Human 149 0.25 Functional ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 28 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% )