UCSF

ZINC49066994

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 36 No

Popular Name: (7S)-2-[[ethyl(oxo)BLAHyl]methyl]-1'-methyl-spiro[6,8-dihydrocyclopenta[g]quinoline-7,5'-imidazolidi (7S)-2-[[ethyl(oxo)BLAHyl]methyl…

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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) 2.55 8.39 -16.07 2 8 0 95 481.556 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CALRL-1-E Calcitonin Gene-related Peptide Type 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
CALRL-1-E Calcitonin Gene-related Peptide Type 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CALRL_HUMAN Q16602 Calcitonin Gene-related Peptide Type 1 Receptor, Human 1.3 0.35 Binding ≤ 1μM
CALRL_HUMAN Q16602 Calcitonin Gene-related Peptide Type 1 Receptor, Human 1.3 0.35 Binding ≤ 10μM
CALRL_HUMAN Q16602 Calcitonin Gene-related Peptide Type 1 Receptor, Human 44 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Calcitonin-like ligand receptors
G alpha (s) signalling events

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.