UCSF

ZINC58563968

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 28 Yes

Popular Name: 2-[2-(cyclohexylamino)-4-pyridyl]-6-piperazin-1-yl-pyridine-4-carboxamide 2-[2-(cyclohexylamino)-4-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) 1.91 5.62 -51.51 5 7 1 101 381.504 5 ↓
Hi High (pH 8-9.5) 1.91 4.33 -11.64 4 7 0 96 380.496 5 ↓
Mid Mid (pH 6-8) 1.91 6.1 -92.63 6 7 2 102 382.512 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8300 0.25 Binding ≤ 10μM
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.36 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.45 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 9 0.40 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 8300 0.25 Binding ≤ 10μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.45 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 9 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

Rings

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

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