UCSF

ZINC13579814

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 17 No

Popular Name: N-cyano-n'-(1,1-dimethylpropyl)-n''-3-pyridylguanidine N-cyano-n'-(1,1-dimethylpropyl)-…

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CAS Number: 60559-98-0

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) 1.88 7.64 -8.48 2 5 0 73 231.303 5 ↓
Ref Reference (pH 7) 1.88 9.38 -6.25 2 5 0 73 231.303 5 ↓
Ref Reference (pH 7) 1.88 9.4 -8.38 2 5 0 73 231.303 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 1355 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 1355 NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCC9-2-E Sulfonylurea Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 27 0.62 Binding ≤ 10μM
IRK11-2-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #2 Of 2), Eukaryotic Eukaryotes 27 0.62 Binding ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 4 0.69 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IRK11_HUMAN Q14654 Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11, Human 27 0.62 Binding ≤ 1μM
ABCC9_HUMAN O60706 Sulfonylurea Receptor 2, Human 230 0.55 Binding ≤ 1μM
IRK11_HUMAN Q14654 Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11, Human 27 0.62 Binding ≤ 10μM
ABCC9_HUMAN O60706 Sulfonylurea Receptor 2, Human 230 0.55 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 250 0.54 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ABC-family proteins mediated transport
ATP sensitive Potassium channels
Regulation of insulin secretion

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