UCSF

ZINC03946466

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2005 23 No

Popular Name: 1-[1-(3-chlorophenyl)cyclobutyl]-2-cyano-3-(3-pyridyl)guanidine 1-[1-(3-chlorophenyl)cyclobutyl]…

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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) 3.17 11.98 -8.45 2 5 0 73 325.803 5 ↓
Hi High (pH 8-9.5) 3.17 9.08 -5.56 2 5 0 73 325.803 5 ↓
Mid Mid (pH 6-8) 3.17 12 -33.52 1 5 -1 75 324.795 5 ↓
Mid Mid (pH 6-8) 3.17 12.13 -8.01 2 5 0 73 325.803 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCC8-1-E Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
ABCC9-2-E Sulfonylurea Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
IRK11-2-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
IRK8-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
KCND3-1-E Voltage-gated Potassium Channel Subunit Kv4.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 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 18 0.47 Binding ≤ 1μM
IRK8_HUMAN Q15842 Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8, Human 18 0.47 Binding ≤ 1μM
ABCC8_HUMAN Q09428 Sulfonylurea Receptor 1, Human 18 0.47 Binding ≤ 1μM
ABCC9_HUMAN O60706 Sulfonylurea Receptor 2, Human 18 0.47 Binding ≤ 1μM
KCND3_HUMAN Q9UK17 Voltage-gated Potassium Channel Subunit Kv4.3, Human 18 0.47 Binding ≤ 1μM
IRK11_HUMAN Q14654 Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11, Human 18 0.47 Binding ≤ 10μM
IRK8_HUMAN Q15842 Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8, Human 18 0.47 Binding ≤ 10μM
ABCC8_HUMAN Q09428 Sulfonylurea Receptor 1, Human 18 0.47 Binding ≤ 10μM
ABCC9_HUMAN O60706 Sulfonylurea Receptor 2, Human 18 0.47 Binding ≤ 10μM
KCND3_HUMAN Q9UK17 Voltage-gated Potassium Channel Subunit Kv4.3, Human 18 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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