UCSF

ZINC01553101

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 14 No

Other Names:

MFCD20486940

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) 2.38 1.03 -13.88 0 2 0 29 183.21 2
Lo Low (pH 4.5-6) 2.38 1.15 -34.82 1 2 1 31 184.218 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 2000 0.57 Functional ≤ 10μM
Z50457-2-O Leishmania Amazonensis (cluster #2 Of 3), Other Other 4000 0.54 Functional ≤ 10μM
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 5000 0.53 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 9000 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 9000 0.50 Functional ≤ 10μM
Z50457 Z50457 Leishmania Amazonensis 4000 0.54 Functional ≤ 10μM
Z50417 Z50417 Leishmania Infantum 2000 0.57 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 5000 0.53 Functional ≤ 10μM

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

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