UCSF

ZINC44018553

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 21st, 2010 23 No

Popular Name: (1S,3S)-N,N-bis(2-chloroethyl)-3-(4-nitrophenyl)-1-oxo-2-oxa-6-aza-1$l^{5}-phosphacyclohexan-1-amine (1S,3S)-N,N-bis(2-chloroethyl)-3…

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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) 2.30 7.74 -16.61 1 7 0 87 382.184 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 1800 0.35 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 5000 0.32 Functional ≤ 10μM
Z81264-2-O V79 (Lung Fibroblasts) (cluster #2 Of 2), Other Other 340 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 2100 0.35 Functional ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 1800 0.35 Functional ≤ 10μM
Z81264 Z81264 V79 (Lung Fibroblasts) 170 0.41 Functional ≤ 10μM

Rings

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

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