UCSF

ZINC01665564

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 23 Yes

Popular Name: MI MI

Find On: PubMed — Wikipedia — Google

CAS Numbers: 104-32-5 , 140-63-6

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) 0.72 3.89 -75.76 8 6 2 122 314.389 8 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 4.554 Bitter DB

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 3300 0.33 Binding ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 6 0.50 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1500 0.35 Functional ≤ 10μM
Z50461-1-O Leishmania Mexicana (cluster #1 Of 3), Other Other 10000 0.30 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 7 0.50 Functional ≤ 10μM
Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 8800 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRY1_HUMAN P07477 Trypsin I, Human 3300 0.33 Binding ≤ 10μM
Z50459 Z50459 Leishmania Donovani 1500 0.35 Functional ≤ 10μM
Z50461 Z50461 Leishmania Mexicana 10000 0.30 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 5.6 0.50 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 7 0.50 Functional ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 8800 0.31 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Cobalamin (Cbl, vitamin B12) transport and metabolism

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