ZINC 12

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	1.28	-51.2	1	8	-1	115	392.457	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	3.89	-61.96	1	8	-1	112	392.457	8	↓ MOL2 SDF SMILES Flexibase

3818629

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Sigma Aldrich (Building Blocks)
- SML0584|SIGMA

Activity (Go SEA)

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	2.41	-64.1	1	7	-1	99	315.371	7	↓ MOL2 SDF SMILES Flexibase

1488366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CTS-1027 CTS-1027

Find On: PubMed — Wikipedia — Google

Vendors

MedChem Express
- HY-10398

Activity (Go SEA)

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	-4.49	-67.73	1	7	-1	104	424.882	6	↓ MOL2 SDF SMILES Flexibase

3976469

Analogs

13916763

Draw Identity 99% 90% 80% 70%

Popular Name: SB-3CT SB-3CT

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA17-2-E	ADAM17 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3700	0.38	Binding ≤ 10μM
MMP14-2-E	Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic	Eukaryotes	110	0.49	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	14	0.55	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	600	0.44	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	-3.19	-17.39	0	3	0	43	306.408	5	↓ MOL2 SDF SMILES Flexibase

13916763

Analogs

3976469

Draw Identity 99% 90% 80% 70%

Popular Name: SB-3CT SB-3CT

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA17-2-E	ADAM17 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3700	0.38	Binding ≤ 10μM
MMP14-2-E	Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic	Eukaryotes	110	0.49	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	14	0.55	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	600	0.44	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	6.94	-16.83	0	3	0	43	306.408	5	↓ MOL2 SDF SMILES Flexibase

580328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AG-3340 AG-3340

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Vendors

Activity (Go SEA)

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.87	3.33	-11.84	2	8	0	112	423.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	4.17	-47.82	1	8	-1	115	422.508	5	↓ MOL2 SDF SMILES Flexibase

28571311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TMI-05 TMI-05

Find On: PubMed — Wikipedia — Google

Vendors

Ryan Scientific
- 048-04653
Ryan Scientific BB
- 093-61951

Activity (Go SEA)

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	0.33	Binding ≤ 10μM
MMP1-1-E	Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	33	0.39	Binding ≤ 10μM
MMP13-3-E	Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic	Eukaryotes	8	0.42	Binding ≤ 10μM
ADA17-1-E	ADAM17 (cluster #1 Of 1), Eukaryotic	Eukaryotes	140	0.36	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	140	0.36	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	1.79	-22.89	3	8	0	116	414.505	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3	-63.97	2	8	-1	119	413.497	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	1.42	-55.55	2	8	-1	122	413.497	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = ADA17-2-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 'ADA17-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=ADA17-2-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "ADA17-2-E",        
        "target.type": "B10"        

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