UCSF

ZINC36151532

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 33 No

Popular Name: (2S,3S)-1-methyl-2-[[4-[(2-methyl-4-quinolyl)methoxy]phenyl]sulfonylmethyl]pyrrolidine-3-carbohydrox (2S,3S)-1-methyl-2-[[4-[(2-methy…

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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) 2.44 6.82 -62.85 3 8 1 110 470.571 7 ↓
Hi High (pH 8-9.5) 2.44 5.94 -67.7 1 8 -1 112 468.555 7 ↓
Mid Mid (pH 6-8) 2.44 4.72 -28.92 2 8 0 109 469.563 7 ↓
Lo Low (pH 4.5-6) 2.44 7.21 -92.67 4 8 2 111 471.579 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-2-E ADAM17 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 1708 0.24 Binding ≤ 10μM
ADA17-1-E ADAM17 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 1 0.38 Binding ≤ 1μM
ADA17_PIG O77636 ADAM17, Pig 1 0.38 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 1 0.38 Binding ≤ 10μM
ADA17_PIG O77636 ADAM17, Pig 1 0.38 Binding ≤ 10μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 1708 0.24 Binding ≤ 10μM
ADA17_HUMAN P78536 ADAM17, Human 180 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activated NOTCH1 Transmits Signal to the Nucleus
Activation of Matrix Metalloproteinases
Assembly of collagen fibrils and other multimeric structures
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
Degradation of the extracellular matrix
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% )