UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11616941
11616941
11616943
11616943
27079413
27079413
43771549
43771549

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Popular Name: Marimastat Marimastat

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-1-E ADAM17 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
MMP14-3-E Matrix Metalloproteinase 14 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 84 0.43 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.41 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.47 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
ADA17-1-E ADAM17 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.31 Functional ≤ 10μM
TNFA-2-E TNF-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 1001 0.37 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 4100 0.33 Functional ≤ 10μM
Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 5), Other Other 2100 0.35 Functional ≤ 10μM

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) 0.38 0.45 -15.72 5 8 0 128 331.413 8 ↓
Hi High (pH 8-9.5) 0.38 1.66 -56.16 4 8 -1 131 330.405 8 ↓

Analogs

1544157
1544157

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Popular Name: Marimastat Marimastat

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.41 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.47 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM

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) 0.38 0.65 -22.37 5 8 0 128 331.413 8 ↓
Hi High (pH 8-9.5) 0.38 1.88 -61.38 4 8 -1 131 330.405 8 ↓

Analogs

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Popular Name: MMPInhibitorII MMPInhibitorII

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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 24 0.31 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.32 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.31 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.31 Binding ≤ 10μM

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) 2.09 4.04 -23.96 2 11 0 143 513.594 7 ↓
Hi High (pH 8-9.5) 2.09 5.37 -87.93 1 11 -1 145 512.586 7 ↓

Analogs

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Popular Name: DNC003632 DNC003632

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP13-4-E Matrix Metalloproteinase 13 (cluster #4 Of 4), Eukaryotic Eukaryotes 73 0.24 Binding ≤ 10μM
MMP14-1-E Matrix Metalloproteinase 14 (cluster #1 Of 3), Eukaryotic Eukaryotes 1900 0.20 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 1790 0.20 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.28 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 840 0.21 Binding ≤ 10μM

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) 6.37 -1.05 -17.51 4 7 0 107 557.735 13 ↓
Hi High (pH 8-9.5) 6.55 -0.48 -57.77 3 7 -1 113 556.727 13 ↓
Hi High (pH 8-9.5) 6.37 -0.48 -57.77 3 7 -1 110 556.727 13 ↓

Analogs

3979014
3979014

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Popular Name: Actinonin Actinonin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.34 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.30 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 190 0.35 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 330 0.34 Binding ≤ 10μM

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) 1.52 2.49 -16.23 4 8 0 119 385.505 11 ↓

Analogs

3871393
3871393
3871392
3871392

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Popular Name: ACTINONIN ACTINONIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DEF-1-B Peptide Deformylase (cluster #1 Of 1), Bacterial Bacteria 5 0.43 Binding ≤ 10μM
Q9JN24-1-B Peptide Deformylase (cluster #1 Of 1), Bacterial Bacteria 140 0.36 Binding ≤ 10μM
DEF1A-1-E Peptide Deformylase 1A, Chloroplastic (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.39 Binding ≤ 10μM
DEFM-1-E Peptide Deformylase Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.32 Binding ≤ 10μM
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.28 Binding ≤ 10μM
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.34 Binding ≤ 10μM
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1100 0.31 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.29 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.30 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.27 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 190 0.35 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 330 0.34 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 8200 0.26 Binding ≤ 10μM
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 2512 0.29 Functional ≤ 10μM

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) 1.51 2.32 -16.44 4 8 0 119 385.505 11 ↓
Hi High (pH 8-9.5) 1.51 3.4 -55.95 3 8 -1 122 384.497 11 ↓

Analogs

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Popular Name: 4-(biphenylcarbonyl)-N-hydroxy-1-(4-methoxyphenylsulfonyl)piperazine-2-carboxamide 4-(biphenylcarbonyl)-N-hydroxy-1…

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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 43 0.29 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.31 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 931 0.24 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM

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) 2.33 6.1 -19.67 2 9 0 116 495.557 6 ↓
Hi High (pH 8-9.5) 2.52 5.08 -54.23 1 9 -1 123 494.549 6 ↓
Hi High (pH 8-9.5) 2.33 7.31 -61.73 1 9 -1 119 494.549 6 ↓

Analogs

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Popular Name: 4-(biphenylcarbonyl)-N-hydroxy-1-(4-methoxyphenylsulfonyl)piperazine-2-carboxamide 4-(biphenylcarbonyl)-N-hydroxy-1…

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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 43 0.29 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.31 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 931 0.24 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM

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) 2.33 5.94 -24.17 2 9 0 116 495.557 6 ↓
Hi High (pH 8-9.5) 2.52 4.49 -54.66 1 9 -1 123 494.549 6 ↓
Hi High (pH 8-9.5) 2.33 7.16 -63.52 1 9 -1 119 494.549 6 ↓

Analogs

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Popular Name: (2R,4R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-4-hydroxy-2-isobutyl-5-sulfanyl-pentanamide (2R,4R)-N-[(1S)-2,2-dimethyl-1-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 46 0.47 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3700 0.35 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 250 0.42 Binding ≤ 10μM

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) 2.18 2.85 -8.43 3 5 0 78 332.51 9 ↓

Analogs

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

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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

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 ↓

Analogs

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Popular Name: ARP 100 ARP 100

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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 2900 0.31 Binding ≤ 10μM
MMP13-3-E Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic Eukaryotes 45 0.41 Binding ≤ 10μM
MMP14-2-E Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic Eukaryotes 2300 0.32 Binding ≤ 10μM
MMP16-1-E Matrix Metalloproteinase 16 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.34 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.44 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 5900 0.29 Binding ≤ 10μM
MMP8-3-E Matrix Metalloproteinase 8 (cluster #3 Of 4), Eukaryotic Eukaryotes 260 0.37 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM

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) 2.53 4.59 -15.92 2 7 0 96 364.423 7 ↓
Hi High (pH 8-9.5) 2.53 5.81 -53.13 1 7 -1 99 363.415 7 ↓

Analogs

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Popular Name: GM6001 GM6001

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA10-1-E ADAM10 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
ADA12-1-E ADAM12 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
ADA17-1-E ADAM17 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
ADAM9-1-E ADAM9 (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.36 Binding ≤ 10μM
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
MMP10-1-E Matrix Metalloproteinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.38 Binding ≤ 10μM
MMP11-1-E Matrix Metalloproteinase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.38 Binding ≤ 10μM
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
MMP14-1-E Matrix Metalloproteinase 14 (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
MMP15-1-E Matrix Metalloproteinase 15 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
MMP16-1-E Matrix Metalloproteinase 16 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
MMP17-1-E Matrix Metalloproteinase 17 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
MMP26-1-E Matrix Metalloproteinase 26 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.39 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.37 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM

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) 1.55 3.16 -20.09 5 8 0 123 388.468 9 ↓
Hi High (pH 8-9.5) 1.55 4.38 -63.44 4 8 -1 126 387.46 9 ↓

Analogs

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Popular Name: (R)-3-((S)-1-((S)-2-methoxy-1-phenylethylamino)-3,3-dimethyl-1-oxobutan-2-ylcarbamoyl)-6-(2-methyl biphenyl-4-yl)hexanoic acid (R)-3-((S)-1-((S)-2-methoxy-1-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP13-4-E Matrix Metalloproteinase 13 (cluster #4 Of 4), Eukaryotic Eukaryotes 2300 0.19 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.25 Binding ≤ 10μM

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) 6.43 0.72 -50.23 2 7 -1 107 571.738 15 ↓

Analogs

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Popular Name: N-[3-(hydroxycarbamoyl)tetrahydropyran-4-yl]-4-[(2-methyl-4-quinolyl)methoxy]benzamide N-[3-(hydroxycarbamoyl)tetrahydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-1-E ADAM17 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
MMP10-1-E Matrix Metalloproteinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 130 0.30 Functional ≤ 10μM

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) 2.72 -3.53 -24.34 3 8 0 109 435.48 6 ↓
Hi High (pH 8-9.5) 2.91 -2.96 -59.34 2 8 -1 116 434.472 6 ↓

Analogs

11616934
11616934

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Popular Name: Batimastat Batimastat

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Clustered Target Annotations
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

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) 3.50 -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 ↓

Analogs

2583082
2583082
32225449
32225449
32225450
32225450

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Popular Name: Z-Trp-OH Z-Trp-OH

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 7500 0.29 Binding ≤ 10μM

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) 3.07 -0.88 -55.51 2 6 -1 94 337.355 7 ↓

Analogs

26639816
26639816

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Popular Name: N-(4'-Chloro-4-biphenylylsulfonyl)valine N-(4'-Chloro-4-biphenylylsulfony…

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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 6500 0.30 Binding ≤ 10μM
MMP13-2-E Matrix Metalloproteinase 13 (cluster #2 Of 4), Eukaryotic Eukaryotes 48 0.43 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.46 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.33 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.47 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.30 Binding ≤ 10μM

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) 2.38 7.54 -42.93 1 5 -1 86 366.846 6 ↓

Analogs

600699
600699

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Popular Name: DNC004103 DNC004103

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 527 0.28 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 100 0.32 Functional ≤ 10μM

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) 2.07 -1.05 -17.22 2 9 0 110 436.553 7 ↓
Hi High (pH 8-9.5) 2.07 -0.49 -66.15 1 9 -1 113 435.545 7 ↓

Analogs

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Popular Name: N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID N-ISOBUTYL-N-[4-METHOXYPHENYLSUL…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-2-E ADAM17 (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.38 Binding ≤ 10μM
MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
MMP13-2-E Matrix Metalloproteinase 13 (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
MMP14-2-E Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic Eukaryotes 13 0.53 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.53 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 133 0.46 Binding ≤ 10μM
MMP8-3-E Matrix Metalloproteinase 8 (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM

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) 1.22 1.23 -22.17 2 7 0 96 316.379 7 ↓
Hi High (pH 8-9.5) 1.22 2.41 -64.1 1 7 -1 99 315.371 7 ↓

Analogs

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Popular Name: 2-[(4-methoxyphenyl)sulfonyl-(3-pyridylmethyl)amino]ethanehydroxamic 2-[(4-methoxyphenyl)sulfonyl-(3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 113 0.41 Binding ≤ 10μM

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) 0.26 1.38 -17.96 2 8 0 109 351.384 7 ↓
Hi High (pH 8-9.5) 0.26 2.59 -53.59 1 8 -1 112 350.376 7 ↓

Analogs

3961071
3961071

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Popular Name: DNC006102 DNC006102

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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 6200 0.30 Binding ≤ 10μM
MMP13-2-E Matrix Metalloproteinase 13 (cluster #2 Of 4), Eukaryotic Eukaryotes 16 0.45 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.33 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.47 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.34 Binding ≤ 10μM

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) 2.51 7.48 -54.21 1 5 -1 86 411.297 6 ↓

Analogs

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Popular Name: (2S)-3-methyl-2-[[4-(p-tolyl)phenyl]sulfonylamino]butanoic (2S)-3-methyl-2-[[4-(p-tolyl)phe…

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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 2200 0.33 Binding ≤ 10μM
MMP13-4-E Matrix Metalloproteinase 13 (cluster #4 Of 4), Eukaryotic Eukaryotes 11 0.46 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.31 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3900 0.32 Binding ≤ 10μM

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) 2.15 7.61 -46.41 1 5 -1 86 346.428 6 ↓

Analogs

13680271
13680271

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Popular Name: PD 166793 PD 166793

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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 6000 0.30 Binding ≤ 10μM
MMP13-2-E Matrix Metalloproteinase 13 (cluster #2 Of 4), Eukaryotic Eukaryotes 8 0.47 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.33 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.30 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 7900 0.30 Binding ≤ 10μM

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) 2.51 7.65 -42.79 1 5 -1 86 411.297 6 ↓

Analogs

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Popular Name: (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methyl-butanehydroxamic (2R)-2-[[4-(4-bromophenyl)phenyl…

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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 110 0.39 Binding ≤ 10μM
MMP13-3-E Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.45 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.38 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.43 Binding ≤ 10μM

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) 3.51 3.96 -22.07 3 6 0 95 427.32 6 ↓
Hi High (pH 8-9.5) 3.51 5.18 -64.2 2 6 -1 98 426.312 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CTS-1027 CTS-1027

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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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-(4-ethoxyphenyl)-2-thienyl]sulfonylamino]-2-(1-isopropoxycarbonyl-4-piperidyl)acetic (2R)-2-[[5-(4-ethoxyphenyl)-2-th…

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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 4540 0.22 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
MMP14-1-E Matrix Metalloproteinase 14 (cluster #1 Of 3), Eukaryotic Eukaryotes 91 0.29 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 18 0.32 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 3025 0.23 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.33 Binding ≤ 10μM

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) 2.47 8.67 -62.63 1 9 -1 125 509.626 10 ↓

Analogs

11525611
11525611

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Popular Name: PF 00356231 PF 00356231

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.35 Binding ≤ 10μM
MMP13-4-E Matrix Metalloproteinase 13 (cluster #4 Of 4), Eukaryotic Eukaryotes 270 0.30 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 390 0.29 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 1700 0.26 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 980 0.27 Binding ≤ 10μM

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) 3.46 -0.31 -56.05 1 5 -1 82 427.505 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CGS-27023A CGS-27023A

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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

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 ↓

Analogs

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Popular Name: (2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methyl-butanoic (2S)-2-[[8-(methoxycarbonylamino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.31 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 120 0.33 Binding ≤ 10μM
MMP14-2-E Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.29 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.35 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 351 0.31 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM

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) 1.20 4.42 -55.83 2 9 -1 138 419.435 7 ↓

Analogs

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Popular Name: (2S)-3-methyl-2-[[8-(2-oxooxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic (2S)-3-methyl-2-[[8-(2-oxooxazol…

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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 5460 0.25 Binding ≤ 10μM
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 72 0.33 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 106 0.33 Binding ≤ 10μM
MMP14-2-E Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic Eukaryotes 2250 0.26 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 66 0.34 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.30 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 7830 0.24 Binding ≤ 10μM
MMP8-4-E Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic Eukaryotes 37 0.35 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 318 0.30 Binding ≤ 10μM

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) 1.30 6.19 -61.75 1 9 -1 129 431.446 6 ↓

Analogs

2583082
2583082
2583090
2583090
2583091
2583091
2583095
2583095
2583100
2583100

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Popular Name: Boc-Trp-OH Boc-Trp-OH

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.32 Binding ≤ 10μM

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) 2.66 6.99 -54.13 2 6 -1 94 303.338 6 ↓

Analogs

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Popular Name: AG-3340 AG-3340

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-2-E ADAM17 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
MMP13-3-E Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
MMP14-2-E Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 91 0.35 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 8600 0.25 Functional ≤ 10μM

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) 1.69 4.53 -19.46 2 8 0 109 423.516 5 ↓
Ref Reference (pH 7) 1.87 3.33 -11.84 2 8 0 112 423.516 5 ↓
Hi High (pH 8-9.5) 1.87 4.17 -47.82 1 8 -1 115 422.508 5 ↓

Analogs

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Popular Name: stat stat

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 25 0.31 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 41 0.30 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 157 0.28 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 25 0.31 Binding ≤ 10μM

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) 1.46 -2.77 -15.67 3 10 0 127 499.678 11 ↓
Hi High (pH 8-9.5) 1.46 -3.73 -59.76 3 10 -1 127 498.67 11 ↓

Parameters Provided:

target.name = MMP3-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'MMP3-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=MMP3-1-E&target.type=B10&filter.purchasability=purchasable

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