UCSF

ZINC22115071

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 27 No

Popular Name: GlyH-101 GlyH-101

Find On: PubMed — Wikipedia — Google

CAS Number: 328541-79-3

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) 5.02 4.26 -16.77 4 6 0 94 493.155 5 ↓
Hi High (pH 8-9.5) 5.02 5.8 -119.56 2 6 -2 100 491.139 5 ↓
Mid Mid (pH 6-8) 5.02 5.03 -51.42 3 6 -1 97 492.147 5 ↓
Mid Mid (pH 6-8) 5.02 5.03 -46.41 3 6 -1 97 492.147 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CFTR_HUMAN P13569 Cystic Fibrosis Transmembrane Conductance Regulator, Human 5000 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ABC-family proteins mediated transport

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

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