UCSF

ZINC29126209

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 22 No

Popular Name: (1S)-1-(2-naphthyl)-3,6,9,12-tetrazacyclododecane (1S)-1-(2-naphthyl)-3,6,9,12-tet…

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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) 1.03 2.49 -94.21 6 4 2 57 300.45 1 ↓
Hi High (pH 8-9.5) 1.03 1.79 -42.95 5 4 1 53 299.442 1 ↓
Hi High (pH 8-9.5) 1.03 1.77 -33.56 5 4 1 53 299.442 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 6900 0.33 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1700 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1700 0.37 Functional ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 6900 0.33 Functional ≤ 10μM

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