ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13797688

Analogs

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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	10000	0.29	Binding ≤ 10μM
MMP8-1-E	Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	1000	0.35	Binding ≤ 1μM
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	10000	0.29	Binding ≤ 10μM
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	1000	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)	-1.78	6.1	-54.87	0	8	-1	105	350.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.78	6.57	-64.19	1	8	0	106	351.384	4	↓ MOL2 SDF SMILES Flexibase

13797691

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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	20	0.43	Binding ≤ 10μM
MMP8-1-E	Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	20	0.43	Binding ≤ 1μM
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	3	0.48	Binding ≤ 1μM
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	20	0.43	Binding ≤ 10μM
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	3	0.48	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)	-0.79	2.26	-20.01	2	9	0	114	366.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.79	3.49	-61.9	1	9	-1	117	365.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.60	1.64	-56.32	1	9	-1	120	365.391	4	↓ MOL2 SDF SMILES Flexibase

65164305

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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)	1.97	4.71	-11.69	1	5	0	66	342.218	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	5.17	-42.26	2	5	1	67	343.226	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	5.18	-42.26	2	5	1	67	343.226	2	↓ MOL2 SDF SMILES Flexibase

65164315

Analogs

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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)	1.84	4.61	-11.8	1	5	0	66	297.767	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	5.07	-42.33	2	5	1	67	298.775	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.07	-42.29	2	5	1	67	298.775	2	↓ MOL2 SDF SMILES Flexibase

65164321

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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)	1.16	4.09	-12.48	1	5	0	66	263.322	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	4.55	-42	2	5	1	67	264.33	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	4.55	-42.09	2	5	1	67	264.33	2	↓ MOL2 SDF SMILES Flexibase

65164332

Analogs

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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)	1.32	4.15	-12.11	1	5	0	66	281.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	4.62	-42.73	2	5	1	67	282.32	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	4.62	-42.73	2	5	1	67	282.32	2	↓ MOL2 SDF SMILES Flexibase

65164334

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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)	1.21	3.37	-14	1	6	0	75	293.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	3.85	-42.89	2	6	1	77	294.356	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	3.85	-42.91	2	6	1	77	294.356	3	↓ MOL2 SDF SMILES Flexibase

65164407

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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)	2.46	6.3	-12.78	1	5	0	66	305.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	6.77	-41.73	2	5	1	67	306.411	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 228279
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 228279 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=228279&filter.purchasability=annotated

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', {
        "ring.id": "228279"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results