UCSF

ZINC58568762

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 40 No

Popular Name: 2-[2-[(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-9-(2-methoxyethylamino)-5a,5b,8 2-[2-[(1R,3aS,5aR,5bR,7aR,9R,11a…

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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) 5.76 8.47 -89.11 6 5 2 83 560.908 10 ↓
Hi High (pH 8-9.5) 5.76 7.57 -40.56 5 5 1 78 559.9 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-3-O A375 (cluster #3 Of 3), Other Other 4000 0.19 Functional ≤ 10μM
Z80113-1-O Daoy (Medulloblastoma Cells) (cluster #1 Of 2), Other Other 5000 0.19 Functional ≤ 10μM
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 2000 0.20 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 8000 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 4000 0.19 Functional ≤ 10μM
Z80113 Z80113 Daoy (Medulloblastoma Cells) 5000 0.19 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2000 0.20 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 8000 0.18 Functional ≤ 10μM

Rings

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

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