UCSF

ZINC00985827

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 31 No

Popular Name: (4S)-6-amino-4-(4-dimethylaminophenyl)-3-(4-isobutylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbo (4S)-6-amino-4-(4-dimethylaminop…

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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) 4.30 8.17 -8.69 3 6 0 91 413.525 5 ↓
Lo Low (pH 4.5-6) 4.66 8.07 -44.78 3 6 0 88 414.533 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENPP2-1-E Autotaxin (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENPP2_HUMAN Q13822 Autotaxin, Human 46 0.33 Binding ≤ 1μM
ENPP2_HUMAN Q13822 Autotaxin, Human 46 0.33 Binding ≤ 10μM

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