UCSF

ZINC11536148

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 20th, 2008 24 Yes

Popular Name: 2-[3-[(6-chloro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic 2-[3-[(6-chloro-1,3-benzothiazol…

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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) 4.18 -0.16 -50.05 0 4 -1 58 355.826 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.33 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 660 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 660 0.36 Binding ≤ 1μM
AK1A1_HUMAN P14550 Aldehyde Reductase, Human 2100 0.33 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 660 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

Rings

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

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