UCSF

ZINC13644609

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 22 No

Popular Name: (1S,2R,5R)-2-(2-chloroethyl)-5-[(S)-[(1S)-1-cyclohex-2-enyl]-hydroxy-methyl]-1-ethyl-7-oxa-4-azabicy (1S,2R,5R)-2-(2-chloroethyl)-5-[…

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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) 2.15 4.05 -8.8 2 5 0 76 327.808 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 3300 0.35 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 1900 0.36 Functional ≤ 10μM
Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 3600 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 3600 0.35 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 2100 0.36 Functional ≤ 10μM
Z80433 Z80433 RPMI-8226 (Multiple Myeloma Cells) 1900 0.36 Functional ≤ 10μM

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