UCSF

ZINC04475105

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2005 18 No

Popular Name: CB1954 CB1954

Find On: PubMed — Wikipedia — Google

CAS Number: 21919-05-1

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) 0.49 4.29 -16.48 2 9 0 138 252.186 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.04e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8X6S1-1-B Modulator Of Drug Activity A (cluster #1 Of 1), Bacterial Bacteria 890 0.47 Functional ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 8000 0.40 Functional ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 570 0.49 Functional ≤ 10μM
Z80133-1-O EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other Other 98 0.55 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 760 0.48 Functional ≤ 10μM
Z80593-1-O WiDr-NTR (cluster #1 Of 1), Other Other 1140 0.46 Functional ≤ 10μM
Z81264-2-O V79 (Lung Fibroblasts) (cluster #2 Of 2), Other Other 36 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80133 Z80133 EMT6 (Mammary Carcinoma Cells) 98 0.55 Functional ≤ 10μM
Q8X6S1_ECO57 Q8X6S1 Modulator Of Drug Activity A, Eco57 890 0.47 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 1010 0.47 Functional ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 2970 0.43 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 570 0.49 Functional ≤ 10μM
Z81264 Z81264 V79 (Lung Fibroblasts) 260 0.51 Functional ≤ 10μM
Z80593 Z80593 WiDr-NTR 1140 0.46 Functional ≤ 10μM

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