UCSF

ZINC13794619

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 23 Yes

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-4,6-dimethyl-pyrrolo[5,4-b]pyridine-3-carbonitrile 1-(2-bromo-4-isopropyl-phenyl)-4…

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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) 5.56 12.65 -8.83 0 3 0 42 368.278 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 363 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 363 0.39 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 363 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class B/2 (Secretin family receptors)
G alpha (s) signalling events

Rings

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

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