UCSF

ZINC13126611

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2008 16 No

Popular Name: 2,4,5,10-tetrahydropyrazolo[3,4-a]carbazole 2,4,5,10-tetrahydropyrazolo[3,4-…

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CAS Numbers: 169136-33-8 , 338791-45-0

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) 2.66 5.71 -33.86 3 3 1 46 210.26 0 ↓
Mid Mid (pH 6-8) 2.17 5.48 -6.98 2 3 0 44 209.252 0 ↓
Lo Low (pH 4.5-6) 2.66 5.74 -117.83 4 3 2 43 211.268 0 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 173 - 175 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 300 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 300 0.57 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 300 0.57 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Regulation of PLK1 Activity at G2/M Transition

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