UCSF

ZINC03982713

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 29th, 2005 22 Yes

Popular Name: CCNCC[C@@H](CNCCCCNC[C@H](CCNCC)O)O CCNCC[C@@H](CNCCCCNC[C@H](CCNCC)O)O

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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) -2.14 0.75 -244.73 10 6 4 107 322.538 17 ↓
Hi High (pH 8-9.5) -2.14 -0.61 -150.51 9 6 3 102 321.53 17 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-5-O L1210 (Lymphocytic Leukemia Cells) (cluster #5 Of 12), Other Other 60 0.46 Functional ≤ 10μM
Z80193-5-O L1210 (Lymphocytic Leukemia Cells) (cluster #5 Of 12), Other Other 600 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2000 0.36 Functional ≤ 10μM

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