UCSF

ZINC66066281

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 33 Yes

Popular Name: 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic 2-[2-[(4-cyclohexylphenyl)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) 5.68 16.98 -51.15 2 8 -1 108 447.563 8 ↓
Lo Low (pH 4.5-6) 5.68 17.26 -45.38 3 8 0 109 448.571 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
STAT3-1-E Signal Transducer And Activator Of Transcription 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
STAT3_MOUSE P42227 Signal Transducer And Activator Of Transcription 3, Mouse 2300 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downstream signal transduction
Growth hormone receptor signaling
Interleukin-6 signaling
POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation
Signaling by FGFR1 fusion mutants
Signaling by Leptin
Signaling by SCF-KIT
Signalling to STAT3
Transcriptional regulation of pluripotent stem cells

Rings

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

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