UCSF

ZINC16052862

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2008 9 Yes

Popular Name: 1H-Indazole 1H-Indazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 217-44-3 , 271-44-3 , [271-44-3]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.63 3.19 -5.36 1 2 0 29 118.139 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 145-148° Oakwood Chemical
Mp [°C] 146 - 150 Acros Organics
Melting_Point 146-149? Alfa-Aesar
Melting_Point 146-149° Alfa-Aesar
MP 147 TCI
MP 147 - 149 Enamine Building Blocks
MP 147...149 Enamine Building Blocks
BP [°C] 270 (p=743 torr) Acros Organics
Boiling_Point 270? Alfa-Aesar
Boiling_Point 270° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 98% Fluorochem
UniProt Database Links CDK1_HUMAN ChEBI
PUBCHEM_PATENT_ID EP0044059A1; EP0055450A1; EP0099710A1; EP0228043A2; EP0269397A2; EP0269398A2; EP0281381A2; EP0281381B1; EP0313474A2; EP0313474B1; EP0313475A2; EP0313475B1; EP0313476A2; EP0313476B1; EP0328020A2; EP0328020B1; EP0340652A2; EP0349265A2; EP0553887A2; EP055388 IBM Patent Data
PUBCHEM_PATENT_ID EP0279681A2; EP0313295A2; EP0313295B1; EP0548553A1; EP0693480A1; EP0703221A1; EP0708098A1; EP0708098B1; EP0733365A2; EP0733365A3; EP0742010A2; EP0811629A1; EP0916651A1; EP0995742A1; EP1026149A1; US4091210; US4207234; US4241168; US4310619; US4472300; US482 IBM Patent Data
PUBCHEM_PATENT_ID EP0602851A1; EP0602851B1; EP0693480A1; EP0703221A1; EP0708098A1; EP0708098B1; EP0733365A2; EP0733365A3; EP0742010A2; EP0747765A1; EP0750226A1; EP0789275A1; EP0804425A2; EP0811629A1; EP0822187A1; EP0831829A1; EP0888307A1; EP0916651A1; EP0973778A1; EP100131 IBM Patent Data
Patent Database Links EP0915089; EP0985662; EP0987594; EP1113329; EP1148059; EP1202120; EP1369420; EP1375503; EP1420018; EP1777214; EP1829875; EP1847533; EP1878737; US2002102612; US2002198195; US2003225076; US2003228573; US2004023957; US2004110830; US2004235023; US2005107386 ChEBI
PUBCHEM_PATENT_ID EP1060171A2; WO1992002491A1; WO1999040073A2; WO1999040083A2; WO2000014097A2 IBM Patent Data
PUBCHEM_PATENT_ID EP1060171A2; WO1999040073A2; WO1999040083A2; WO2000014097A2 IBM Patent Data
Patent Database Links EP1847533; EP1911350; US2007213333; US2008200535; WO2005016862; WO2006017384; WO2006050006 ChEBI
Warnings IRRITANT Matrix Scientific
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-4-E Heat Shock Protein HSP 90-alpha (cluster #4 Of 4), Eukaryotic Eukaryotes 5300 0.82 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90A_HUMAN P07900 Heat Shock Protein HSP 90-alpha, Human 5300 0.82 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Attenuation phase
eNOS activation
EPHA-mediated growth cone collapse
HSF1 activation
HSF1-dependent transactivation
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
Recruitment of mitotic centrosome proteins and complexes
Regulation of actin dynamics for phagocytic cup formation
Regulation of PLK1 Activity at G2/M Transition
Scavenging by Class F Receptors
Sema3A PAK dependent Axon repulsion
Signaling by constitutively active EGFR
Signaling by ERBB2
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation
VEGFA-VEGFR2 Pathway
VEGFR2 mediated vascular permeability
vRNP Assembly

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