UCSF

ZINC13795071

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 30 Yes

Popular Name: 3-(4-isopropyl-2-methylsulfanyl-phenyl)-N,N-bis(2-methoxyethyl)-5-methyl-triazolo[5,4-b]pyridin-7-am 3-(4-isopropyl-2-methylsulfanyl-…

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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) 4.26 8.71 -18.26 0 7 0 65 429.59 10 ↓

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 5 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 4.7 0.39 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 4.7 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.