UCSF

ZINC66165974

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 34 Yes

Popular Name: 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3, 2-amino-4-[2,4-dichloro-6-(2-pyr…

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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) 3.87 9.01 -12.9 3 9 0 111 512.348 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic Eukaryotes 11 0.33 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 3300 0.23 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90A_HUMAN P07900 Heat Shock Protein HSP 90-alpha, Human 11 0.33 Binding ≤ 1μM
HS90A_HUMAN P07900 Heat Shock Protein HSP 90-alpha, Human 11 0.33 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 3300 0.23 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
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
Xenobiotics

Rings

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

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