UCSF

ZINC04738417

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 2nd, 2006 22 No

Popular Name: N-(2-pyridylmethyleneamino)BLAHamine N-(2-pyridylmethyleneamino)BLAHa…

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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) 2.72 -2.06 -15.43 1 5 0 63 309.398 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101873-1-O Leishmania Peruviana (cluster #1 Of 1), Other Other 700 0.39 Functional ≤ 10μM
Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 500 0.40 Functional ≤ 10μM
Z50458-1-O Leishmania Braziliensis (cluster #1 Of 4), Other Other 600 0.40 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 3900 0.34 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 300 0.42 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50457 Z50457 Leishmania Amazonensis 500 0.40 Functional ≤ 10μM
Z50458 Z50458 Leishmania Braziliensis 600 0.40 Functional ≤ 10μM
Z101873 Z101873 Leishmania Peruviana 700 0.39 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 3900 0.34 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 300 0.42 ADME/T ≤ 10μM

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

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