UCSF

ZINC45375191

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 30 Yes

Popular Name: T 1776Na T 1776Na

Find On: PubMed — Wikipedia — Google

CAS Number: 1202075-60-2

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) 4.75 13.5 -50.3 1 5 -1 82 396.422 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAI1-1-E Plasminogen Activator Inhibitor-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9600 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAI1_HUMAN P05121 Plasminogen Activator Inhibitor-1, Human 9600 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Dissolution of Fibrin Clot
ECM proteoglycans
Platelet degranulation
SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription

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

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