UCSF

ZINC00249320

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 13 Yes

Popular Name: 1,1-Cyclopentanediacetic acid 1,1-Cyclopentanediacetic acid

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CAS Numbers: 16713-66-9 , [16713-66-9]

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) 0.83 4.37 -115.64 0 4 -2 80 184.191 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 177 TCI
Melting_Point 179-181? Alfa-Aesar
Melting_Point 179-181° Alfa-Aesar
MP 180 - 181 Enamine Building Blocks
MP 180...181 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-5-E Aldose Reductase (cluster #5 Of 5), Eukaryotic Eukaryotes 10000 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 1000 0.65 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 1000 0.65 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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

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