UCSF

ZINC36332126

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 23 No

Popular Name: 4-[(5Z)-5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl]-2-hydroxy-benzamide 4-[(5Z)-5-cyclohexylimino-4-meth…

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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) -0.05 4.57 -36.2 4 6 1 92 333.437 4 ↓
Hi High (pH 8-9.5) -0.05 5.58 -59 3 6 0 95 332.429 4 ↓
Lo Low (pH 4.5-6) -0.05 4.7 -109.52 5 6 2 93 334.445 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 120 0.42 Binding ≤ 1μM
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 120 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events

Rings

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

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