UCSF

ZINC06302114

Substance Information

In ZINC since Heavy atoms Benign functionality
March 18th, 2006 27 No

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) 1.37 3.65 -24.43 2 8 0 109 393.465 8
Hi High (pH 8-9.5) 1.55 1.28 -51.2 1 8 -1 115 392.457 8
Hi High (pH 8-9.5) 1.37 3.89 -61.96 1 8 -1 112 392.457 8

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.25e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 1200 0.31 Binding ≤ 10μM
ADA10-1-E ADAM10 (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.31 Binding ≤ 10μM
ADA17-2-E ADAM17 (cluster #2 Of 2), Eukaryotic Eukaryotes 41 0.38 Binding ≤ 10μM
BMP1-1-E Bone Morphogenetic Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.29 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 8600 0.26 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 7800 0.26 Binding ≤ 10μM
MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 96 0.36 Binding ≤ 10μM
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
MMP13-3-E Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
MMP14-2-E Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
MMP16-1-E Matrix Metalloproteinase 16 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 15 0.41 Binding ≤ 10μM
MMP25-1-E Matrix Metalloproteinase-25 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 736 0.32 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.41 Binding ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 50 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA10_HUMAN O14672 ADAM10, Human 890 0.31 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 110 0.36 Binding ≤ 1μM
MMP12_MOUSE P34960 Matrix Metalloproteinase 12, Mouse 7.7 0.42 Binding ≤ 1μM
MMP13_RAT P23097 Matrix Metalloproteinase 13, Rat 4.3 0.43 Binding ≤ 1μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 1.27 0.46 Binding ≤ 1μM
MMP14_HUMAN P50281 Matrix Metalloproteinase 14, Human 23 0.40 Binding ≤ 1μM
MMP16_HUMAN P51512 Matrix Metalloproteinase 16, Human 6.8 0.42 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 14 0.41 Binding ≤ 1μM
MMP7_HUMAN P09237 Matrix Metalloproteinase 7, Human 100 0.36 Binding ≤ 1μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 2 0.45 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 4.8 0.43 Binding ≤ 1μM
MMP9_MOUSE P41245 Matrix Metalloproteinase 9, Mouse 10 0.41 Binding ≤ 1μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 56 0.38 Binding ≤ 1μM
MMP2_MOUSE P33434 Matrix Metalloproteinase-2, Mouse 15 0.41 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 25 0.39 Binding ≤ 1μM
MMP25_HUMAN Q9NPA2 Matrix Metalloproteinase-25, Human 1.5 0.46 Binding ≤ 1μM
ADA10_HUMAN O14672 ADAM10, Human 890 0.31 Binding ≤ 10μM
ADA17_HUMAN P78536 ADAM17, Human 10000 0.26 Binding ≤ 10μM
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 1200 0.31 Binding ≤ 10μM
BMP1_HUMAN P13497 Bone Morphogenetic Protein 1, Human 3000 0.29 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 8600 0.26 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 7800 0.26 Binding ≤ 10μM
MMP12_MOUSE P34960 Matrix Metalloproteinase 12, Mouse 7.7 0.42 Binding ≤ 10μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 1.27 0.46 Binding ≤ 10μM
MMP13_RAT P23097 Matrix Metalloproteinase 13, Rat 4.3 0.43 Binding ≤ 10μM
MMP14_HUMAN P50281 Matrix Metalloproteinase 14, Human 23 0.40 Binding ≤ 10μM
MMP16_HUMAN P51512 Matrix Metalloproteinase 16, Human 6.8 0.42 Binding ≤ 10μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 1300 0.31 Binding ≤ 10μM
MMP7_HUMAN P09237 Matrix Metalloproteinase 7, Human 100 0.36 Binding ≤ 10μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 2 0.45 Binding ≤ 10μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 4.8 0.43 Binding ≤ 10μM
MMP9_MOUSE P41245 Matrix Metalloproteinase 9, Mouse 10 0.41 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 56 0.38 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 25 0.39 Binding ≤ 10μM
MMP2_MOUSE P33434 Matrix Metalloproteinase-2, Mouse 15 0.41 Binding ≤ 10μM
MMP25_HUMAN Q9NPA2 Matrix Metalloproteinase-25, Human 1.5 0.46 Binding ≤ 10μM
Z50591 Z50591 Bos Taurus 50 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activated NOTCH1 Transmits Signal to the Nucleus
Activation of Matrix Metalloproteinases
Anchoring fibril formation
Assembly of collagen fibrils and other multimeric structures
Basigin interactions
Collagen biosynthesis and modifying enzymes
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
Crosslinking of collagen fibrils
Degradation of the extracellular matrix
EGFR Transactivation by Gastrin
EPH-ephrin mediated repulsion of cells
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Growth hormone receptor signaling
NOTCH2 Activation and Transmission of Signal to the Nucleus
Nuclear signaling by ERBB4
Regulated proteolysis of p75NTR
Regulation of gene expression by Hypoxia-inducible Factor
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Release of Hh-Np from the secreting cell
Reversible hydration of carbon dioxide
Signaling by EGFR
Signaling by NOTCH3
Signaling by NOTCH4
Signaling by SCF-KIT
TNF signaling
Uptake and function of anthrax toxins

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