UCSF

ZINC36126764

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 31 Yes

Popular Name: 5-chloro-N-(5-chloro-2-pyridyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide 5-chloro-N-(5-chloro-2-pyridyl)-…

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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) 3.28 9.82 -37.8 4 7 1 100 457.341 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 330 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 0.1 0.45 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 100 0.32 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 0.1 0.45 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 100 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Common Pathway
Extrinsic Pathway
Gamma-carboxylation of protein precursors
Intrinsic Pathway
Removal of aminoterminal propeptides from gamma-carboxylated proteins
Transport of gamma-carboxylated protein precursors from the endoplasmic reticulu
Voltage gated Potassium channels

Rings

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

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