UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[2-benzoylamino-3-(2-fluorophenyl)-prop-2-enoyl]amino-3-methyl-butanoic 2-[2-benzoylamino-3-(2-fluorophe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA12-1-E ADAM12 (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.37 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) 1.53 0.78 -71.2 2 6 -1 98 383.399 7 ↓

Analogs

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Popular Name: 2-[2-benzoylamino-3-(2-fluorophenyl)-prop-2-enoyl]amino-3-methyl-butanoic 2-[2-benzoylamino-3-(2-fluorophe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA12-1-E ADAM12 (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.37 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) 1.53 0.93 -70.48 2 6 -1 98 383.399 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

13512169
13512169
1815766
1815766
1815768
1815768

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Popular Name: 2-[2-[(5-bromo-2-furyl)carbonylamino]-3-(4-bromophenyl)-prop-2-enoyl]aminopropanoic 2-[2-[(5-bromo-2-furyl)carbonyla…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA12-1-E ADAM12 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 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) 1.82 -2.44 -53.69 2 7 -1 111 485.108 6 ↓

Analogs

8926187
8926187

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Popular Name: (2S)-2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]propanoic (2S)-2-[[(E)-2-[(5-bromofuran-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA12-1-E ADAM12 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 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) 1.82 8.09 -51.16 2 7 -1 111 485.108 6 ↓
Mid Mid (pH 6-8) 2.00 4.75 -63.29 2 7 -1 115 485.108 6 ↓

Analogs

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Popular Name: (2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-(2-furyl)prop-2-enoyl]amino]propanoic (2S)-2-[[(E)-2-(furan-2-carbonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA12-1-E ADAM12 (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.45 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) -0.85 5.21 -59.25 2 8 -1 125 317.277 6 ↓

Analogs

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Popular Name: (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(2-furyl)prop-2-enoyl]amino]propanoic (2R)-2-[[(E)-2-(furan-2-carbonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA12-1-E ADAM12 (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.45 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) -0.85 4.91 -58.33 2 8 -1 125 317.277 6 ↓

Analogs

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Popular Name: 2-[[(E)-3-(3-bromophenyl)-2-(2-furoylamino)acryloyl]amino]acetate 2-[[(E)-3-(3-bromophenyl)-2-(2-f…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA12-1-E ADAM12 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.45 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) 1.07 -2.06 -59.56 2 7 -1 111 392.185 6 ↓

Parameters Provided:

target.name = ADA12-1-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 'ADA12-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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