UCSF

ZINC01127081

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2004 33 No

Popular Name: 2-[4-[(3,5-dichlorophenyl)thiocarbamoyl]piperazino]-8-ethyl-5-keto-pyrido[2,3-d]pyrimidine-6-carboxy 2-[4-[(3,5-dichlorophenyl)thioca…

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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) 3.44 -3.48 -63.49 1 9 -1 106 506.395 6 ↓

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 6500 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENPP2_HUMAN Q13822 Autotaxin, Human 1200 0.25 Binding ≤ 10μM

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

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