ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

3780014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: GM6001 GM6001

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	4.38	-63.44	4	8	-1	126	387.46	9	↓ MOL2 SDF SMILES Flexibase

34801833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SR-973 SR-973

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-75803

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA17-1-E	ADAM17 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.31	Binding ≤ 10μM
MMP1-2-E	Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	21	0.28	Binding ≤ 10μM
MMP10-1-E	Matrix Metalloproteinase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.25	Binding ≤ 10μM
MMP13-1-E	Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.29	Binding ≤ 10μM
MMP14-1-E	Matrix Metalloproteinase 14 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.22	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.30	Binding ≤ 10μM
MMP7-1-E	Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	660	0.23	Binding ≤ 10μM
MMP9-2-E	Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.31	Binding ≤ 10μM
A4-1-E	Beta Amyloid A4 Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.25	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	200	0.25	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	500	0.23	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)	5.41	12.04	-28.44	3	8	0	108	523.674	12	↓ 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

13982474

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-68786

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA17-1-E	ADAM17 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.29	Binding ≤ 10μM
ATS4-1-E	ADAMTS4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6700	0.22	Binding ≤ 10μM
ATS5-1-E	ADAMTS5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.24	Binding ≤ 10μM
MMP12-1-E	Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic	Eukaryotes	8000	0.22	Binding ≤ 10μM
Z102213-1-O	Blood (cluster #1 Of 2), Other	Other	232	0.28	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)	2.55	6.11	-22.99	3	8	0	105	462.428	6	↓ MOL2 SDF SMILES Flexibase

6302114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CGS-27023A CGS-27023A

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-271947

Activity (Go SEA)

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

1544157

Analogs

11616941
11616943
27079413
43771549

Draw Identity 99% 90% 80% 70%

Popular Name: Marimastat Marimastat

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	1.66	-56.16	4	8	-1	131	330.405	8	↓ MOL2 SDF SMILES Flexibase

3789788

Analogs

11616934

Draw Identity 99% 90% 80% 70%

Popular Name: Batimastat Batimastat

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	-4.09	-61.6	3	7	-1	113	476.644	12	↓ 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

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	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

Parameters Provided:

annotation.name = ADA17_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ADA17\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=ADA17_HUMAN&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', {
        "annotation.name": "ADA17_HUMAN"        

    });
</script>