ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64539814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	730	0.24	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	2020	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530	Z50530	Human Herpesvirus 5	200	0.26	Functional ≤ 10μM
Z50600	Z50600	Vaccinia Virus	2020	0.22	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)	-1.10	5.07	-61.32	8	15	1	223	529.515	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.91	2.28	-65.98	6	15	-1	228	527.499	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.10	4.74	-30.28	7	15	0	222	528.507	11	↓ MOL2 SDF SMILES Flexibase

64539815

Analogs

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Popular Name: isopropyl isopropyl

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	250	0.26	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	2620	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530	Z50530	Human Herpesvirus 5	1060	0.23	Functional ≤ 10μM
Z50600	Z50600	Vaccinia Virus	2620	0.22	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)	-1.10	5.07	-67.8	8	15	1	223	529.515	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.91	2.28	-60.74	6	15	-1	228	527.499	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.10	4.74	-32.99	7	15	0	222	528.507	11	↓ MOL2 SDF SMILES Flexibase

64539874

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	770	0.43	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	530	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530	Z50530	Human Herpesvirus 5	10000	0.35	Functional ≤ 10μM
Z50600	Z50600	Vaccinia Virus	530	0.44	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)	-1.06	1.97	-54.93	4	10	-1	154	299.207	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.06	2.47	-57.95	5	10	0	155	300.215	2	↓ MOL2 SDF SMILES Flexibase

64539875

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	770	0.43	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	530	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530	Z50530	Human Herpesvirus 5	10000	0.35	Functional ≤ 10μM
Z50600	Z50600	Vaccinia Virus	530	0.44	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)	-1.06	1.97	-54.92	4	10	-1	154	299.207	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.06	2.47	-57.97	5	10	0	155	300.215	2	↓ MOL2 SDF SMILES Flexibase

64539884

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50517-1-O	Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other	Other	6940	0.26	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	93	0.35	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	183	0.34	Functional ≤ 10μM
Z50605-1-O	Human Herpesvirus 6 (cluster #1 Of 1), Other	Other	7630	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530	Z50530	Human Herpesvirus 5	300	0.33	Functional ≤ 10μM
Z50517	Z50517	Human Herpesvirus 5 Strain AD169	6940	0.26	Functional ≤ 10μM
Z50605	Z50605	Human Herpesvirus 6	7630	0.26	Functional ≤ 10μM
Z50600	Z50600	Vaccinia Virus	183	0.34	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)	0.77	6.36	-27.56	4	12	0	167	414.359	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	6.85	-45.84	5	12	1	168	415.367	7	↓ MOL2 SDF SMILES Flexibase

64539885

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50517-1-O	Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other	Other	6940	0.26	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	93	0.35	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	720	0.31	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	183	0.34	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	370	0.32	Functional ≤ 10μM
Z50605-1-O	Human Herpesvirus 6 (cluster #1 Of 1), Other	Other	7630	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530	Z50530	Human Herpesvirus 5	300	0.33	Functional ≤ 10μM
Z50517	Z50517	Human Herpesvirus 5 Strain AD169	6940	0.26	Functional ≤ 10μM
Z50605	Z50605	Human Herpesvirus 6	7630	0.26	Functional ≤ 10μM
Z50600	Z50600	Vaccinia Virus	183	0.34	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)	0.77	6.36	-23.61	4	12	0	167	414.359	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	6.85	-41.12	5	12	1	168	415.367	7	↓ MOL2 SDF SMILES Flexibase

64540183

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50517-1-O	Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other	Other	27	0.26	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	8	0.28	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	5	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530	Z50530	Human Herpesvirus 5	0.7	0.31	Functional ≤ 10μM
Z50517	Z50517	Human Herpesvirus 5 Strain AD169	27	0.26	Functional ≤ 10μM
Z50600	Z50600	Vaccinia Virus	5	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)	7.62	16.62	-24.49	4	11	0	150	596.754	23	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.62	17.11	-42.85	5	11	1	151	597.762	23	↓ MOL2 SDF SMILES Flexibase

64548954

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50517-1-O	Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other	Other	11	0.29	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	5	0.30	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	3	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530	Z50530	Human Herpesvirus 5	0.18	0.35	Functional ≤ 10μM
Z50517	Z50517	Human Herpesvirus 5 Strain AD169	11	0.29	Functional ≤ 10μM
Z50600	Z50600	Vaccinia Virus	2.6	0.31	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)	6.61	15.06	-24.55	4	11	0	150	568.7	21	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.61	15.55	-42.88	5	11	1	151	569.708	21	↓ MOL2 SDF SMILES Flexibase

64549340

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50517-1-O	Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other	Other	15	0.28	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	8	0.29	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	4	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50530	Z50530	Human Herpesvirus 5	0.7	0.33	Functional ≤ 10μM
Z50517	Z50517	Human Herpesvirus 5 Strain AD169	15	0.28	Functional ≤ 10μM
Z50600	Z50600	Vaccinia Virus	3.5	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)	6.61	15.06	-22.41	4	11	0	150	568.7	21	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.61	15.55	-39.95	5	11	1	151	569.708	21	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366564
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 = 366564 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366564&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": "366564"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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