UCSF

ZINC01488366

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 28 No

Popular Name: CTS-1027 CTS-1027

Find On: PubMed — Wikipedia — Google

CAS Number: 193022-04-7

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) 2.49 -5.05 -25.61 2 7 0 101 425.89 6 ↓
Hi High (pH 8-9.5) 2.49 -4.49 -67.73 1 7 -1 104 424.882 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.15e-02 g/l DrugBank-experimental

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 440 0.32 Binding ≤ 10μM
MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.30 Binding ≤ 10μM
MMP13-2-E Matrix Metalloproteinase 13 (cluster #2 Of 4), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
MMP14-2-E Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic Eukaryotes 14 0.39 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.28 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
Z102240-1-O Cartilage (cluster #1 Of 1), Other Other 30 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 176 0.34 Binding ≤ 1μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 0.28 0.48 Binding ≤ 1μM
MMP14_HUMAN P50281 Matrix Metalloproteinase 14, Human 14 0.39 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 7.1 0.41 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 0.55 0.46 Binding ≤ 1μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 233 0.33 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 0.22 0.48 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 176 0.34 Binding ≤ 10μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 0.28 0.48 Binding ≤ 10μM
MMP14_HUMAN P50281 Matrix Metalloproteinase 14, Human 14 0.39 Binding ≤ 10μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 7.1 0.41 Binding ≤ 10μM
MMP7_HUMAN P09237 Matrix Metalloproteinase 7, Human 1200 0.30 Binding ≤ 10μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 0.55 0.46 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 233 0.33 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 0.22 0.48 Binding ≤ 10μM
Z102240 Z102240 Cartilage 30 0.38 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
Basigin interactions
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
EGFR Transactivation by Gastrin
EPH-ephrin mediated repulsion of cells
Growth hormone receptor signaling
Nuclear signaling by ERBB4
Regulated proteolysis of p75NTR
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Release of Hh-Np from the secreting cell
Signaling by EGFR
Signaling by SCF-KIT
TNF signaling

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