UCSF

ZINC15227964

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 21st, 2008 25 No

Popular Name: (E)-2-(5-benzyl-2H-1,2,4-triazol-3-yl)-3-(4-dimethylaminophenyl)prop-2-enenitrile (E)-2-(5-benzyl-2H-1,2,4-triazol…

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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) 3.51 10.57 -13.72 1 5 0 69 329.407 5 ↓
Hi High (pH 8-9.5) 3.51 10.45 -44.2 0 5 -1 67 328.399 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 1380 0.33 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 4110 0.30 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1490 0.33 Functional ≤ 10μM
Z80435-1-O RT-112 (cluster #1 Of 1), Other Other 3690 0.30 Functional ≤ 10μM
Z80436-1-O RT-4 (cluster #1 Of 1), Other Other 2500 0.31 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 3240 0.31 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 3480 0.31 Functional ≤ 10μM
Z81126-1-O KYSE-150 Cell Line (cluster #1 Of 1), Other Other 3360 0.31 Functional ≤ 10μM
Z81128-1-O KYSE-520 Cell Line (cluster #1 Of 1), Other Other 6260 0.29 Functional ≤ 10μM
Z81130-1-O KYSE-70 Cell Line (cluster #1 Of 1), Other Other 2530 0.31 Functional ≤ 10μM
Z81146-1-O LCLC-103H Cell Line (cluster #1 Of 1), Other Other 1650 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 1380 0.33 Functional ≤ 10μM
Z80112 Z80112 DAN-G 4110 0.30 Functional ≤ 10μM
Z81126 Z81126 KYSE-150 Cell Line 3360 0.31 Functional ≤ 10μM
Z81128 Z81128 KYSE-520 Cell Line 6260 0.29 Functional ≤ 10μM
Z81130 Z81130 KYSE-70 Cell Line 2530 0.31 Functional ≤ 10μM
Z81146 Z81146 LCLC-103H Cell Line 1650 0.32 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1490 0.33 Functional ≤ 10μM
Z80435 Z80435 RT-112 3690 0.30 Functional ≤ 10μM
Z80436 Z80436 RT-4 2500 0.31 Functional ≤ 10μM
Z80473 Z80473 SISO 3240 0.31 Functional ≤ 10μM
Z80604 Z80604 YAPC 3480 0.31 Functional ≤ 10μM

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

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