UCSF

ZINC13795066

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 28 Yes

Popular Name: N-butyl-N-ethyl-3-(4-isopropyl-2-methylsulfanyl-phenyl)-5-methyl-triazolo[5,4-b]pyridin-7-amine N-butyl-N-ethyl-3-(4-isopropyl-2…

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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) 6.10 12.07 -12.92 0 5 0 47 397.592 8 ↓

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 2 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 2.2 0.43 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 2.2 0.43 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% )