UCSF

ZINC64550032

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 44 No

Popular Name: (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridyl]-3-fluoro-phenyl]ethynyl]-5-[(6-methoxy- (5R)-5-[2-[4-[6-(4-ethylpiperazi…

Find On: PubMed — Wikipedia — Google

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) 2.68 8.59 -52.7 4 11 1 129 599.643 6 ↓
Hi High (pH 8-9.5) 2.87 3.73 -56.41 2 11 -1 134 597.627 6 ↓
Hi High (pH 8-9.5) 2.87 4.58 -76.27 2 11 -1 138 597.627 6 ↓
Hi High (pH 8-9.5) 2.87 4.48 -111.03 1 11 -2 136 596.619 6 ↓
Mid Mid (pH 6-8) 2.87 5.95 -79 3 11 0 135 598.635 6 ↓
Lo Low (pH 4.5-6) 2.68 9.42 -85.99 4 11 1 133 599.643 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-1-E ADAM17 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 0.1 0.32 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 0.1 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activated NOTCH1 Transmits Signal to the Nucleus
Collagen degradation
Constitutive Signaling by NOTCH1 HD Domain Mutants
Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants
Constitutive Signaling by NOTCH1 PEST Domain Mutants
Constitutive Signaling by NOTCH1 t(7;9)(NOTCH1:M1580_K2555) Translocation Mutant
Growth hormone receptor signaling
Nuclear signaling by ERBB4
Regulated proteolysis of p75NTR
Release of Hh-Np from the secreting cell
Signaling by EGFR
TNF signaling

Rings

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

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