UCSF

ZINC40834464

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 25 Yes

Popular Name: 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic 4-(4-phenylanilino)thieno[2,3-c]…

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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) 5.55 10.48 -45.68 1 4 -1 65 345.403 4 ↓
Lo Low (pH 4.5-6) 5.55 10.95 -56.63 2 4 0 66 346.411 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
M3K8_HUMAN P41279 Mitogen-activated Protein Kinase Kinase Kinase 8, Human 140 0.38 Binding ≤ 1μM
M3K8_HUMAN P41279 Mitogen-activated Protein Kinase Kinase Kinase 8, Human 140 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CD28 dependent PI3K/Akt signaling
Interleukin-1 signaling

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

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