UCSF

ZINC01649600

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 24 No

Popular Name: methoxyBLAHone methoxyBLAHone

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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) 2.35 -1.36 -15.58 0 5 0 64 313.316 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 100 0.41 Functional ≤ 10μM
Z80179-1-O J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other Other 90 0.41 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 900 0.35 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 80 0.41 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 80 0.41 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 60 0.42 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 80 0.41 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 70 0.42 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 80 0.41 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 600 0.36 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 50 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80019 Z80019 A-427 (Lung Carcinoma Cells) 100 0.41 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 80 0.41 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 50 0.43 Functional ≤ 10μM
Z80179 Z80179 J82 (Bladder Carcinoma Cells) 90 0.41 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 900 0.35 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 80 0.41 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 80 0.41 Functional ≤ 10μM
Z80532 Z80532 T-24 (Bladder Carcinoma Cells) 60 0.42 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 600 0.36 Functional ≤ 10μM
Z80563 Z80563 U-373 MG ( Glioblastoma Cells) 80 0.41 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 70 0.42 Functional ≤ 10μM

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

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