UCSF

ZINC01583636

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 18 No

Popular Name: Cryptolepine hydrochloride Cryptolepine hydrochloride

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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) 0.42 8.58 -23.57 1 2 1 20 233.294 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103205-3-O A431 (cluster #3 Of 4), Other Other 340 0.50 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 440 0.49 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 440 0.49 Functional ≤ 10μM
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 1300 0.46 Functional ≤ 10μM
Z80120-4-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #4 Of 5), Other Other 1440 0.45 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 550 0.49 Functional ≤ 10μM
Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 4), Other Other 8100 0.40 Functional ≤ 10μM
Z81225-2-O M109 (Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 1000 0.47 Functional ≤ 10μM
Z81240-1-O MAC15A (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 9650 0.39 Functional ≤ 10μM
Z100094-1-O MLF (Lung Fibroblast Cells) (cluster #1 Of 1), Other Other 4900 0.41 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103205 Z103205 A431 340 0.50 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 550 0.49 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 1440 0.45 Functional ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 8100 0.40 Functional ≤ 10μM
Z81225 Z81225 M109 (Lung Carcinoma Cells) 1000 0.47 Functional ≤ 10μM
Z81240 Z81240 MAC15A (Colon Adenocarcinoma Cells) 9650 0.39 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 330 0.50 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 440 0.49 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 125 0.54 Functional ≤ 10μM
Z100094 Z100094 MLF (Lung Fibroblast Cells) 4900 0.41 ADME/T ≤ 10μM

Rings

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

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