UCSF

ZINC66113504

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 29 Yes

Popular Name: TH-1338 TH-1338

Find On: PubMed — Wikipedia — Google

CAS Number: [1258494-60-8]

Other Names:

MFCD23381068

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) 2.58 6.68 -11.68 3 7 0 107 391.427 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-1-O A375 (cluster #1 Of 3), Other Other 7 0.39 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 1200 0.29 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 110 0.34 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 300 0.31 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 24 0.37 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 130 0.33 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 120 0.33 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 1200 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 7 0.39 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 1200 0.29 Functional ≤ 10μM
Z80145 Z80145 H69 110 0.34 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 300 0.31 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 120 0.33 Functional ≤ 10μM
Z81248 Z81248 Malme-3M (Melanoma Cells) 1200 0.29 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 24 0.37 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 130 0.33 Functional ≤ 10μM

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

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