UCSF

ZINC64539080

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 38 Yes

Popular Name: 2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3 2,2-dimethyl-N-[[(3S)-2-oxospiro…

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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) 4.59 13.13 -20.52 1 6 0 75 504.634 5 ↓
Lo Low (pH 4.5-6) 4.59 13.55 -35.9 2 6 1 76 505.642 5 ↓

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 0 0.00 Binding ≤ 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 0.1 0.37 Binding ≤ 1μM
CALRL_HUMAN Q16602 Calcitonin Gene-related Peptide Type 1 Receptor, Human 0.1 0.37 Binding ≤ 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.