ZINC 12

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	5.37	-87.93	1	11	-1	145	512.586	7	↓ MOL2 SDF SMILES Flexibase

899824

Analogs

33799539
44608728

Draw Identity 99% 90% 80% 70%

Popular Name: Curcumin Curcumin

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Vendors

And 53 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTSI-1-B	CpG DNA Methylase (cluster #1 Of 2), Bacterial	Bacteria	30	0.39	Binding ≤ 10μM
A4-1-E	Beta Amyloid A4 Protein (cluster #1 Of 5), Eukaryotic	Eukaryotes	800	0.32	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	2410	0.29	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	3480	0.28	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	6850	0.27	Binding ≤ 10μM
CAH15-4-E	Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic	Eukaryotes	5090	0.27	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	380	0.33	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4970	0.28	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	9460	0.26	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	9940	0.26	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	9300	0.26	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	4050	0.28	Binding ≤ 10μM
DHB3-1-E	Estradiol 17-beta-dehydrogenase 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	9000	0.26	Binding ≤ 10μM
KPCE-5-E	Protein Kinase C Epsilon (cluster #5 Of 5), Eukaryotic	Eukaryotes	8810	0.26	Binding ≤ 10μM
LGUL-2-E	Glyoxalase I (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.26	Binding ≤ 10μM
LOX5-4-E	Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic	Eukaryotes	8000	0.26	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	8500	0.26	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	6000	0.27	Binding ≤ 10μM
PGH1-6-E	Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic	Eukaryotes	8800	0.26	Binding ≤ 10μM
Q8HY88-1-E	Potassium Channel Subfamily K Member 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	930	0.31	Binding ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4300	0.28	ADME/T ≤ 10μM
Z103192-1-O	Trypanosoma Evansi (cluster #1 Of 2), Other	Other	2000	0.30	Functional ≤ 10μM
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	4800	0.28	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	4210	0.28	Functional ≤ 10μM
Z50515-1-O	Human Herpesvirus 2 (cluster #1 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50518-1-O	Human Herpesvirus 4 (cluster #1 Of 5), Other	Other	10	0.41	Functional ≤ 10μM
Z50600-2-O	Vaccinia Virus (cluster #2 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50602-1-O	Human Herpesvirus 1 (cluster #1 Of 5), Other	Other	10	0.41	Functional ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	37	0.39	Functional ≤ 10μM
Z50651-2-O	Vesicular Stomatitis Virus (cluster #2 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50658-4-O	Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other	Other	37	0.39	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	6810	0.27	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5580	0.27	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	9700	0.26	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	7700	0.27	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	8300	0.26	Functional ≤ 10μM
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other	Other	1210	0.31	Functional ≤ 10μM
Z80612-1-O	2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	5000	0.27	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	8500	0.26	Functional ≤ 10μM
Z81186-1-O	LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other	Other	6500	0.27	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	7600	0.27	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 4), Other	Other	9000	0.26	ADME/T ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 4), Other	Other	8700	0.26	ADME/T ≤ 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)	2.30	7.14	-22.28	2	6	0	93	368.385	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.47	-58.07	2	6	-1	99	367.377	7	↓ MOL2 SDF SMILES Flexibase

5052128

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	29	0.70	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	40	0.69	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	9000	0.47	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.47	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)	-0.09	-2.76	-16.94	3	6	0	95	230.245	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	-1.75	-56.86	2	6	-1	98	229.237	3	↓ MOL2 SDF SMILES Flexibase

13804669

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

CiVentiChem
- CV-5866

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.08	-54.23	1	9	-1	123	494.549	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	7.31	-61.73	1	9	-1	119	494.549	6	↓ MOL2 SDF SMILES Flexibase

13804672

Analogs

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Vendors

CiVentiChem
- CV-5866

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	4.49	-54.66	1	9	-1	123	494.549	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	7.16	-63.52	1	9	-1	119	494.549	6	↓ MOL2 SDF SMILES Flexibase

253122

Analogs

39281052
39281054

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And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3400	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.74	5.99	-59.62	2	6	-1	102	343.384	6	↓ MOL2 SDF SMILES Flexibase

13778409

Analogs

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Vendors

None

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.35	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)	1.66	6.44	-54.17	1	6	-1	96	348.4	7	↓ MOL2 SDF SMILES Flexibase

13831240

Analogs

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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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	5.88	-59.91	1	7	-1	102	405.496	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.44	-65.01	1	7	-1	99	405.496	8	↓ MOL2 SDF SMILES Flexibase

13831239

Analogs

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Vendors

Element Store BB
- b2star-849773-64-4

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.43	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.40	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	13	0.39	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	7.58	-18.04	2	7	0	96	406.504	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	6.03	-53.25	1	7	-1	102	405.496	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.41	-58	1	7	-1	99	405.496	8	↓ MOL2 SDF SMILES Flexibase

3818628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ARP 100 ARP 100

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Vendors

And 6 More

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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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	5.81	-53.13	1	7	-1	99	363.415	7	↓ MOL2 SDF SMILES Flexibase

28640034

Analogs

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Vendors

Lab Seeker Building Blocks
- SC-13188
StruChem BB make-on-demand
- SC-13188

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP13-2-E	Matrix Metalloproteinase 13 (cluster #2 Of 4), Eukaryotic	Eukaryotes	820	0.33	Binding ≤ 10μM
MMP14-2-E	Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic	Eukaryotes	6000	0.28	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	980	0.32	Binding ≤ 10μM
MMP8-3-E	Matrix Metalloproteinase 8 (cluster #3 Of 4), Eukaryotic	Eukaryotes	260	0.35	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7100	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	5.47	-40.47	2	6	-1	107	396.425	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.45	-121.43	1	6	-2	109	395.417	8	↓ MOL2 SDF SMILES Flexibase

538656

Analogs

6116142

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Popular Name: Tanomastat Tanomastat

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And 5 More

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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	5000	0.27	Binding ≤ 10μM
MMP13-4-E	Matrix Metalloproteinase 13 (cluster #4 Of 4), Eukaryotic	Eukaryotes	1470	0.29	Binding ≤ 10μM
MMP13-4-E	Matrix Metalloproteinase 13 (cluster #4 Of 4), Eukaryotic	Eukaryotes	1570	0.29	Binding ≤ 10μM
MMP2-2-E	72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic	Eukaryotes	11	0.40	Binding ≤ 10μM
MMP2-2-E	72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic	Eukaryotes	91	0.35	Binding ≤ 10μM
MMP3-2-E	Matrix Metalloproteinase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	143	0.34	Binding ≤ 10μM
MMP3-2-E	Matrix Metalloproteinase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7950	0.25	Binding ≤ 10μM
MMP8-4-E	Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic	Eukaryotes	303	0.33	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	301	0.33	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3110	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.88	1.92	-59.71	0	3	-1	57	409.914	8	↓ MOL2 SDF SMILES Flexibase

6302114

Analogs

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Popular Name: CGS-27023A CGS-27023A

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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

3818629

Analogs

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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

580356

Analogs

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Vendors

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	7000	0.28	Binding ≤ 10μM
MMP8-4-E	Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic	Eukaryotes	3000	0.30	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	3.19	-14.74	0	6	0	70	352.39	5	↓ MOL2 SDF SMILES Flexibase

13778426

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.39	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	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)	1.76	6.23	-56.43	1	6	-1	96	362.427	7	↓ MOL2 SDF SMILES Flexibase

13680271

Analogs

3961071

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Popular Name: DNC006102 DNC006102

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Vendors

Tractus
- TRA0037784

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

13803827

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

None

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

3961071

Analogs

13680271

Draw Identity 99% 90% 80% 70%

Popular Name: PD 166793 PD 166793

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Vendors

And 7 More

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

13680273

Analogs

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Vendors

Aldrich CPR
- PH001628|ALDRICH

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	5.18	-64.2	2	6	-1	98	426.312	6	↓ MOL2 SDF SMILES Flexibase

1488366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CTS-1027 CTS-1027

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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

13534671

Analogs

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Vendors

And 1 More

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	8710	0.28	Binding ≤ 10μM
MMP13-2-E	Matrix Metalloproteinase 13 (cluster #2 Of 4), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.46	Binding ≤ 10μM
MMP3-2-E	Matrix Metalloproteinase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	8	0.45	Binding ≤ 10μM
MMP7-1-E	Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7200	0.29	Binding ≤ 10μM
MMP8-4-E	Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic	Eukaryotes	11	0.45	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	747	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	6.25	-45.85	1	6	-1	96	362.427	7	↓ MOL2 SDF SMILES Flexibase

3093383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009411 DNC009411

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Vendors

Activity (Go SEA)

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	4800	0.35	Binding ≤ 10μM
MMP8-4-E	Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic	Eukaryotes	670	0.41	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	160	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.34	-1.38	-51.34	2	5	-1	92	292.355	10	↓ MOL2 SDF SMILES Flexibase

3093384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009411 DNC009411

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Vendors

Activity (Go SEA)

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	4800	0.35	Binding ≤ 10μM
MMP8-4-E	Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic	Eukaryotes	670	0.41	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	160	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.34	6.38	-45.59	2	5	-1	92	292.355	10	↓ MOL2 SDF SMILES Flexibase

39193938

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-72875

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

3976469

Analogs

13916763

Draw Identity 99% 90% 80% 70%

Popular Name: SB-3CT SB-3CT

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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	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

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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	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

2583785

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Ark Pharm Building Blocks
- AK-37038

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ATS4-1-E	ADAMTS4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4300	0.28	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	310	0.34	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2000	0.30	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2700	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	9.43	-55.2	1	5	-1	86	380.445	7	↓ MOL2 SDF SMILES Flexibase

6744035

Analogs

11525611

Draw Identity 99% 90% 80% 70%

Popular Name: PF 00356231 PF 00356231

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Vendors

Active BioPharma
- 364
American Custom Chemicals Corp.
- KIN0001289
- CCH0005711
Ryan Scientific
- 048-04377
Ryan Scientific BB
- 093-61674

And 1 More

Activity (Go SEA)

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

40953882

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

American Custom Chemicals Corp.
- AAA0008246
Chembo Pharma
- KB-78926

Activity (Go SEA)

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

43014500

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-78925

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

6116142

Analogs

538656

Draw Identity 99% 90% 80% 70%

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Vendors

And 1 More

Activity (Go SEA)

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	1570	0.29	Binding ≤ 10μM
MMP2-2-E	72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic	Eukaryotes	11	0.40	Binding ≤ 10μM
MMP2-2-E	72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic	Eukaryotes	91	0.35	Binding ≤ 10μM
MMP3-2-E	Matrix Metalloproteinase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	134	0.34	Binding ≤ 10μM
MMP3-2-E	Matrix Metalloproteinase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7950	0.25	Binding ≤ 10μM
MMP8-4-E	Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic	Eukaryotes	303	0.33	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	301	0.33	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3110	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.88	2.11	-60.39	0	3	-1	57	409.914	8	↓ 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

18098320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorhexidine Chlorhexidine

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Vendors

And 26 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	7630	0.21	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7630	0.21	Binding ≤ 10μM
TYTR-1-E	Trypanothione Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.23	Binding ≤ 10μM
Z102476-1-O	Acanthamoeba Castellanii (cluster #1 Of 1), Other	Other	1563	0.24	Functional ≤ 10μM
Z102478-1-O	Acanthamoeba Polyphaga (cluster #1 Of 1), Other	Other	3125	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)	3.60	14.15	-13.35	11	10	0	177	506.466	14	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.60	15.3	-35.73	11	10	1	177	506.466	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	14.48	-12.8	11	10	0	174	506.466	15	↓ MOL2 SDF SMILES Flexibase

13521048

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-104389-31-3

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	1210	0.27	Binding ≤ 10μM
MMP13-1-E	Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.38	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	44	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)	2.10	5.69	-52.56	3	8	1	106	449.549	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.92	-70.06	2	8	0	109	448.541	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = MMP9-1-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 'MMP9-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=MMP9-1-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": "MMP9-1-E",        
        "target.type": "B10"        

    });
</script>