UCSF

ZINC18096411

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2008 18 No

Popular Name: Pinacidil Pinacidil

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112665-43-7 , 60560-33-0 , 85371-64-8 , 85371-64-8, 60560-33-0 , 85371-64-8, 60560-33-0 [anhydrous] , [85371-64-8]

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) 2.18 9.62 -19.9 2 5 0 76 245.33 4 ↓
Ref Reference (pH 7) 2.01 8.24 -6.23 2 5 0 73 245.33 5 ↓
Ref Reference (pH 7) 2.01 10.68 -5.25 2 5 0 73 245.33 5 ↓
Ref Reference (pH 7) 2.18 8.8 -19.13 2 5 0 76 245.33 4 ↓
Hi High (pH 8-9.5) 2.18 9.13 -29.85 1 5 -1 75 244.322 4 ↓
Hi High (pH 8-9.5) 2.01 10.14 -30.32 1 5 -1 75 244.322 5 ↓
Hi High (pH 8-9.5) 2.18 8.31 -33.35 1 5 -1 75 244.322 4 ↓
Hi High (pH 8-9.5) 2.01 10.16 -33.31 1 5 -1 75 244.322 5 ↓
Mid Mid (pH 6-8) 2.01 10.28 -9.2 2 5 0 73 245.33 5 ↓
Lo Low (pH 4.5-6) 2.01 10.76 -36.68 3 5 1 74 246.338 5 ↓
Lo Low (pH 4.5-6) 2.01 11.14 -33.52 3 5 1 74 246.338 5 ↓
Lo Low (pH 4.5-6) 2.01 8.7 -33.87 3 5 1 74 246.338 5 ↓

Vendor Notes

Note Type Comments Provided By
therap K channel agonist, antihypertensive MicroSource Spectrum
Therapy K+ channel activator; antihypertensive SMDC Pharmakon
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : P154; 1 water NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: P154; SALT: 1 water 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 3540 0.42 Binding ≤ 10μM
IRK11-2-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #2 Of 2), Eukaryotic Eukaryotes 320 0.51 Binding ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 350 0.50 Functional ≤ 10μM
Z50512-3-O Cavia Porcellus (cluster #3 Of 7), Other Other 9200 0.39 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 800 0.47 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 320 0.51 Binding ≤ 1μM
ABCC9_HUMAN O60706 Sulfonylurea Receptor 2, Human 320 0.51 Binding ≤ 1μM
IRK11_HUMAN Q14654 Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11, Human 320 0.51 Binding ≤ 10μM
ABCC9_HUMAN O60706 Sulfonylurea Receptor 2, Human 320 0.51 Binding ≤ 10μM
Z102306 Z102306 Aorta 350 0.50 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 3630 0.42 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1500 0.45 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% )

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