UCSF

ZINC13831240

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 28 No

Popular Name: BRD-K73395020-001-01-5 BRD-K73395020-001-01-5

Find On: PubMed — Wikipedia — Google

CAS Number: 849773-64-4

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) 3.64 7.24 -15.89 2 7 0 96 406.504 8 ↓
Hi High (pH 8-9.5) 3.83 5.88 -59.91 1 7 -1 102 405.496 8 ↓
Hi High (pH 8-9.5) 3.64 8.44 -65.01 1 7 -1 99 405.496 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 490 0.32 Binding ≤ 10μM
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MMP13-3-E Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
MMP14-2-E Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
MMP16-1-E Matrix Metalloproteinase 16 (cluster #1 Of 1), Eukaryotic Eukaryotes 51 0.36 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.37 Binding ≤ 10μM
MMP8-4-E Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP12_HUMAN P39900 Matrix Metalloproteinase 12, Human 0.2 0.48 Binding ≤ 1μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 4.1 0.42 Binding ≤ 1μM
MMP14_HUMAN P50281 Matrix Metalloproteinase 14, Human 9.8 0.40 Binding ≤ 1μM
MMP16_HUMAN P51512 Matrix Metalloproteinase 16, Human 51 0.36 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 50 0.37 Binding ≤ 1μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 1.6 0.44 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 6.7 0.41 Binding ≤ 1μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 147 0.34 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 0.1 0.50 Binding ≤ 1μM
MMP12_HUMAN P39900 Matrix Metalloproteinase 12, Human 0.2 0.48 Binding ≤ 10μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 4.1 0.42 Binding ≤ 10μM
MMP14_HUMAN P50281 Matrix Metalloproteinase 14, Human 9.8 0.40 Binding ≤ 10μM
MMP16_HUMAN P51512 Matrix Metalloproteinase 16, Human 51 0.36 Binding ≤ 10μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 50 0.37 Binding ≤ 10μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 1.6 0.44 Binding ≤ 10μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 6.7 0.41 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 147 0.34 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 0.1 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Assembly of collagen fibrils and other multimeric structures
Basigin interactions
Collagen degradation
Degradation of the extracellular matrix
EGFR Transactivation by Gastrin
EPH-ephrin mediated repulsion of cells
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Signaling by SCF-KIT

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

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