ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

1886617

Analogs

8582318
8582319
1530639

Draw Identity 99% 90% 80% 70%

Popular Name: Fluvastatin Fluvastatin

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Vendors

And 25 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	32	0.35	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	4	0.39	Functional ≤ 10μM
Z81020-7-O	HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other	Other	28	0.35	Functional ≤ 10μM
Z81020-7-O	HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other	Other	79	0.33	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)	4.14	11.25	-51.38	2	5	-1	86	410.465	8	↓ MOL2 SDF SMILES Flexibase

11330186

Analogs

8101062
9831786
9831787

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Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
Z81135-1-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other	Other	7	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)	4.45	9.79	-51.62	2	6	-1	103	458.55	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	10.19	-65.02	3	6	0	104	459.558	11	↓ MOL2 SDF SMILES Flexibase

3920719

Analogs

11615926
11615927
11615928
44126326

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Popular Name: Atorvastatin Atorvastatin

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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
CP3A4-1-E	Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5100	0.18	Binding ≤ 10μM
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	6	0.28	Binding ≤ 10μM
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.28	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	5800	0.18	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	9700	0.17	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	39	0.25	Functional ≤ 10μM
Z81135-2-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 4), Other	Other	78	0.24	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)	5.34	-1.04	-59.17	3	7	-1	114	557.642	12	↓ MOL2 SDF SMILES Flexibase

1535101

Analogs

3833880
8830650
8830651
11616637
35107904

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Vendors

And 25 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	4	0.36	Binding ≤ 10μM
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	9030	0.21	Binding ≤ 10μM
Z102178-1-O	Liver Microsomes (cluster #1 Of 2), Other	Other	4	0.36	Functional ≤ 10μM
Z81135-2-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 4), Other	Other	720	0.26	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)	2.11	8.5	-58.63	2	9	-1	144	480.538	10	↓ MOL2 SDF SMILES Flexibase

11615926

Analogs

11615927
11615928
44126326
67664911
3920719

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.28	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	39	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)	5.35	-1.68	-58.73	3	7	-1	115	557.642	12	↓ MOL2 SDF SMILES Flexibase

1534965

Analogs

11616583
11616585
13828181

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Vendors

And 22 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	8900	0.23	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)	3.91	10.86	-52.09	2	5	-1	93	420.46	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	11.16	-65.01	3	5	0	95	421.468	8	↓ MOL2 SDF SMILES Flexibase

3932194

Analogs

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Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	27	0.25	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)	5.08	-2.89	-58.67	4	8	-1	134	573.641	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = HMDH-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 'HMDH-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=HMDH-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": "HMDH-2-E",        
        "target.type": "B10"        

    });
</script>