ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13672757

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL-4-V	Human Herpesvirus 6 DNA Polymerase (cluster #4 Of 4), Viral	Viruses	1000	0.32	Binding ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	1400	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	1000	0.32	Binding ≤ 1μM
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	1000	0.32	Binding ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	1400	0.32	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	7.94	-30.99	2	5	0	71	386.86	3	↓ MOL2 SDF SMILES Flexibase

13672758

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL-4-V	Human Herpesvirus 6 DNA Polymerase (cluster #4 Of 4), Viral	Viruses	1800	0.30	Binding ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	1700	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	1800	0.30	Binding ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	1700	0.30	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)	2.92	8.83	-30.41	2	5	0	71	400.887	4	↓ MOL2 SDF SMILES Flexibase

13672760

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL-1-V	Human Herpesvirus 6 DNA Polymerase (cluster #1 Of 4), Viral	Viruses	4200	0.27	Binding ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	2700	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	4200	0.27	Binding ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	2700	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)	3.29	9.22	-27.21	2	5	0	71	414.914	4	↓ MOL2 SDF SMILES Flexibase

13672762

Analogs

1548377

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL-4-V	Human Herpesvirus 6 DNA Polymerase (cluster #4 Of 4), Viral	Viruses	670	0.32	Binding ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	2300	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	670	0.32	Binding ≤ 1μM
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	670	0.32	Binding ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	2300	0.29	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)	3.17	8.9	-28.54	2	5	0	71	404.919	7	↓ MOL2 SDF SMILES Flexibase

13672764

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL-1-V	Human Herpesvirus 6 DNA Polymerase (cluster #1 Of 4), Viral	Viruses	2400	0.28	Binding ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	1300	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	2400	0.28	Binding ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	1300	0.29	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)	3.54	9.29	-26.51	2	5	0	71	418.946	7	↓ MOL2 SDF SMILES Flexibase

13672766

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL-1-V	Human Herpesvirus 6 DNA Polymerase (cluster #1 Of 4), Viral	Viruses	750	0.31	Binding ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	1800	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	750	0.31	Binding ≤ 1μM
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	750	0.31	Binding ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	1800	0.29	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)	2.17	5.56	-27.67	3	6	0	92	420.918	8	↓ MOL2 SDF SMILES Flexibase

13672769

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL-1-V	Human Herpesvirus 6 DNA Polymerase (cluster #1 Of 4), Viral	Viruses	810	0.27	Binding ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	900	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	810	0.27	Binding ≤ 1μM
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	810	0.27	Binding ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	900	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)	3.58	11.35	-78.48	3	6	1	76	477.05	11	↓ MOL2 SDF SMILES Flexibase

13672771

Analogs

34034382

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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)	2.32	6.45	-29.43	2	5	0	71	362.838	4	↓ MOL2 SDF SMILES Flexibase

13672773

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL-4-V	Human Herpesvirus 6 DNA Polymerase (cluster #4 Of 4), Viral	Viruses	4000	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	4000	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)	2.53	7.24	-28.14	2	5	0	71	376.865	5	↓ MOL2 SDF SMILES Flexibase

13672775

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL-4-V	Human Herpesvirus 6 DNA Polymerase (cluster #4 Of 4), Viral	Viruses	430	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	430	0.33	Binding ≤ 1μM
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	430	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)	3.07	8.8	-28.8	2	5	0	71	404.919	7	↓ MOL2 SDF SMILES Flexibase

13672777

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL-4-V	Human Herpesvirus 6 DNA Polymerase (cluster #4 Of 4), Viral	Viruses	9700	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	9700	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)	3.57	9.57	-29.43	2	5	0	71	418.946	8	↓ MOL2 SDF SMILES Flexibase

13672779

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL-4-V	Human Herpesvirus 6 DNA Polymerase (cluster #4 Of 4), Viral	Viruses	9500	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOL_HCMVA	P08546	Human Herpesvirus 5 DNA Polymerase, Hcmva	9500	0.26	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)	2.82	8.72	-28.86	2	5	0	71	400.887	4	↓ MOL2 SDF SMILES Flexibase

13672781

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)	3.09	9.5	-31.81	2	5	0	71	414.914	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 221804
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 = 221804 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=221804&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": "221804"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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