UCSF

ZINC13215893

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 12th, 2008 27 Yes

Popular Name: N-(3-dimethylaminopropyl)-oxo-BLAHcarboxamide N-(3-dimethylaminopropyl)-oxo-BL…

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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) 2.99 9.49 -51.2 2 6 1 68 381.481 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80285-3-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #3 Of 4), Other Other 420 0.33 Functional ≤ 10μM
Z80463-1-O SCOV-3 (cluster #1 Of 1), Other Other 2150 0.29 Functional ≤ 10μM
Z80586-1-O WEHI (Macrophages) (cluster #1 Of 1), Other Other 300 0.34 Functional ≤ 10μM
Z80972-1-O HOP-92 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 360 0.33 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 760 0.32 Functional ≤ 10μM
Z81240-1-O MAC15A (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 500 0.33 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 1440 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1400 0.30 Functional ≤ 10μM
Z80972 Z80972 HOP-92 (Non-small Cell Lung Carcinoma Cells) 360 0.33 Functional ≤ 10μM
Z81240 Z81240 MAC15A (Colon Adenocarcinoma Cells) 500 0.33 Functional ≤ 10μM
Z80285 Z80285 MOLT-4 (Acute T-lymphoblastic Leukemia Cells) 420 0.33 Functional ≤ 10μM
Z80463 Z80463 SCOV-3 2150 0.29 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 1440 0.30 Functional ≤ 10μM
Z80586 Z80586 WEHI (Macrophages) 300 0.34 Functional ≤ 10μM

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

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