UCSF

ZINC58569489

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 29 Yes

Popular Name: 6-[2-(cyclohexylamino)-4-pyridyl]-4-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one 6-[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) 1.85 6.06 -62.28 4 7 1 87 393.515 4 ↓
Hi High (pH 8-9.5) 1.85 4.75 -12.56 3 7 0 82 392.507 4 ↓
Mid Mid (pH 6-8) 1.85 6.54 -97.26 5 7 2 88 394.523 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 35 0.36 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 35 0.36 Binding ≤ 10μM

Rings

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

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