UCSF

ZINC27559611

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2009 14 No

Popular Name: (2S)-2-cyano-N-(3-pyridyl)aziridine-1-carboxamide (2S)-2-cyano-N-(3-pyridyl)azirid…

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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) 0.25 1.65 -19.63 1 5 0 69 188.19 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 6600 0.52 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 10000 0.50 Functional ≤ 10μM
Z81017-3-O WiDr (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 6000 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 4200 0.54 Functional ≤ 10μM
Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 10000 0.50 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 6000 0.52 Functional ≤ 10μM

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

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