| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 32 | No |
Popular Name: Batimastat Batimastat
Find On: PubMed — Wikipedia — Google
CAS Numbers: 130370-60-4 , 130464-84-5
N-Hydroxy-N'-[ -1-methylamino-1-oxo-3-phenylpropan-2-yl]-3- -2- butanediamidesodiumsalt
| 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) | 3.50 | -4.65 | -17.84 | 4 | 7 | 0 | 107 | 477.652 | 12 | ↓ |
| Hi High (pH 8-9.5) | 3.69 | -4.09 | -61.6 | 3 | 7 | -1 | 113 | 476.644 | 12 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.73e-03 g/l | DrugBank-experimental |
| Target | MMP | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA17-1-E | ADAM17 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 15 | 0.34 | Binding ≤ 10μM |
| FCER2-1-E | Immunoglobulin Epsilon Fc Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 100 | 0.31 | Binding ≤ 10μM |
| MMP1-2-E | Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 5 | 0.36 | Binding ≤ 10μM |
| MMP13-1-E | Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 5 | 0.36 | Binding ≤ 10μM |
| MMP14-1-E | Matrix Metalloproteinase 14 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 47 | 0.32 | Binding ≤ 10μM |
| MMP2-1-E | 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4 | 0.37 | Binding ≤ 10μM |
| MMP3-1-E | Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 20 | 0.34 | Binding ≤ 10μM |
| MMP7-1-E | Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.36 | Binding ≤ 10μM |
| MMP9-2-E | Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 25 | 0.33 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA17_HUMAN | P78536 | ADAM17, Human | 14.9 | 0.34 | Binding ≤ 1μM |
| FCER2_HUMAN | P06734 | Immunoglobulin Epsilon Fc Receptor, Human | 100 | 0.31 | Binding ≤ 1μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 5 | 0.36 | Binding ≤ 1μM |
| MMP14_HUMAN | P50281 | Matrix Metalloproteinase 14, Human | 2.9 | 0.37 | Binding ≤ 1μM |
| MMP3_HUMAN | P08254 | Matrix Metalloproteinase 3, Human | 0.56 | 0.40 | Binding ≤ 1μM |
| MMP7_HUMAN | P09237 | Matrix Metalloproteinase 7, Human | 2.4 | 0.38 | Binding ≤ 1μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 0.2 | 0.42 | Binding ≤ 1μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 0.4 | 0.41 | Binding ≤ 1μM |
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 0.5 | 0.41 | Binding ≤ 1μM |
| ADA17_HUMAN | P78536 | ADAM17, Human | 14.9 | 0.34 | Binding ≤ 10μM |
| FCER2_HUMAN | P06734 | Immunoglobulin Epsilon Fc Receptor, Human | 100 | 0.31 | Binding ≤ 10μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 5 | 0.36 | Binding ≤ 10μM |
| MMP14_HUMAN | P50281 | Matrix Metalloproteinase 14, Human | 2.9 | 0.37 | Binding ≤ 10μM |
| MMP3_HUMAN | P08254 | Matrix Metalloproteinase 3, Human | 0.56 | 0.40 | Binding ≤ 10μM |
| MMP7_HUMAN | P09237 | Matrix Metalloproteinase 7, Human | 2.4 | 0.38 | Binding ≤ 10μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 0.2 | 0.42 | Binding ≤ 10μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 0.4 | 0.41 | Binding ≤ 10μM |
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 0.5 | 0.41 | Binding ≤ 10μM |
| 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 | |
| NOTCH2 intracellular domain regulates transcription | |
| 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 |
