UCSF

ZINC06580919

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 8th, 2006 24 No

Popular Name: 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-(5-nitro-2-furyl)-prop-2-enenitrile 2-(5-benzyl-1H-1,2,4-triazol-3-y…

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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) 2.57 8.37 -44.96 0 8 -1 123 320.288 5 ↓
Hi High (pH 8-9.5) 2.57 8.39 -44.36 0 8 -1 123 320.288 5 ↓
Mid Mid (pH 6-8) 2.57 8.54 -29.37 1 8 0 124 321.296 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 400 0.37 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 490 0.37 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 610 0.36 Functional ≤ 10μM
Z80435-1-O RT-112 (cluster #1 Of 1), Other Other 750 0.36 Functional ≤ 10μM
Z80436-1-O RT-4 (cluster #1 Of 1), Other Other 1370 0.34 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 370 0.38 Functional ≤ 10μM
Z80546-1-O TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other Other 420 0.37 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 450 0.37 Functional ≤ 10μM
Z81126-1-O KYSE-150 Cell Line (cluster #1 Of 1), Other Other 620 0.36 Functional ≤ 10μM
Z81128-1-O KYSE-520 Cell Line (cluster #1 Of 1), Other Other 750 0.36 Functional ≤ 10μM
Z81130-1-O KYSE-70 Cell Line (cluster #1 Of 1), Other Other 400 0.37 Functional ≤ 10μM
Z81146-1-O LCLC-103H Cell Line (cluster #1 Of 1), Other Other 290 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 400 0.37 Functional ≤ 10μM
Z80112 Z80112 DAN-G 490 0.37 Functional ≤ 10μM
Z81126 Z81126 KYSE-150 Cell Line 620 0.36 Functional ≤ 10μM
Z81128 Z81128 KYSE-520 Cell Line 750 0.36 Functional ≤ 10μM
Z81130 Z81130 KYSE-70 Cell Line 400 0.37 Functional ≤ 10μM
Z81146 Z81146 LCLC-103H Cell Line 290 0.38 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 610 0.36 Functional ≤ 10μM
Z80435 Z80435 RT-112 750 0.36 Functional ≤ 10μM
Z80436 Z80436 RT-4 1370 0.34 Functional ≤ 10μM
Z80473 Z80473 SISO 370 0.38 Functional ≤ 10μM
Z80546 Z80546 TERT-RPE1 (Retinal Pigmented Epithelial Cells) 420 0.37 Functional ≤ 10μM
Z80604 Z80604 YAPC 450 0.37 Functional ≤ 10μM

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

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