ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36152339

Analogs

36152344
36488997
27415591

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	20	0.49	Binding ≤ 10μM
Z50515-1-O	Human Herpesvirus 2 (cluster #1 Of 2), Other	Other	30	0.48	Functional ≤ 10μM
Z50527-1-O	Human Herpesvirus 3 (cluster #1 Of 3), Other	Other	3	0.54	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	25	0.48	Functional ≤ 10μM
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	470	0.40	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	3200	0.35	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	400	0.41	Functional ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	6700	0.33	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	1900	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	20	0.49	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	20	0.49	Binding ≤ 10μM
Z80874	Z80874	CEM (T-cell Leukemia)	193	0.43	Functional ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	130	0.44	Functional ≤ 10μM
Z50602	Z50602	Human Herpesvirus 1	3.7	0.54	Functional ≤ 10μM
Z50515	Z50515	Human Herpesvirus 2	30	0.48	Functional ≤ 10μM
Z50527	Z50527	Human Herpesvirus 3	3	0.54	Functional ≤ 10μM
Z50530	Z50530	Human Herpesvirus 5	25	0.48	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	1900	0.36	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	3200	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)	-2.21	-4.14	-15.63	6	9	0	150	311.273	3	↓ MOL2 SDF SMILES Flexibase

36152344

Analogs

36488997
36152339

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
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	20	0.49	Binding ≤ 10μM
Z50515-1-O	Human Herpesvirus 2 (cluster #1 Of 2), Other	Other	30	0.48	Functional ≤ 10μM
Z50527-1-O	Human Herpesvirus 3 (cluster #1 Of 3), Other	Other	3	0.54	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	25	0.48	Functional ≤ 10μM
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	470	0.40	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	3200	0.35	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	400	0.41	Functional ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	6700	0.33	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	1900	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	20	0.49	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	20	0.49	Binding ≤ 10μM
Z80874	Z80874	CEM (T-cell Leukemia)	193	0.43	Functional ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	130	0.44	Functional ≤ 10μM
Z50602	Z50602	Human Herpesvirus 1	3.7	0.54	Functional ≤ 10μM
Z50515	Z50515	Human Herpesvirus 2	30	0.48	Functional ≤ 10μM
Z50527	Z50527	Human Herpesvirus 3	3	0.54	Functional ≤ 10μM
Z50530	Z50530	Human Herpesvirus 5	25	0.48	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	1900	0.36	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	3200	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)	-2.21	-4.34	-15.35	6	9	0	150	311.273	3	↓ MOL2 SDF SMILES Flexibase

36152349

Analogs

36152355
27416883

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	70	0.46	Binding ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	220	0.42	Functional ≤ 10μM
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	8700	0.32	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	5000	0.34	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	2000	0.36	Functional ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	3100	0.35	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	3000	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	70	0.46	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	70	0.46	Binding ≤ 10μM
Z80874	Z80874	CEM (T-cell Leukemia)	2000	0.36	Functional ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	3100	0.35	Functional ≤ 10μM
Z50602	Z50602	Human Herpesvirus 1	8700	0.32	Functional ≤ 10μM
Z50530	Z50530	Human Herpesvirus 5	220	0.42	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	3000	0.35	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	5000	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)	-1.23	-1.88	-18.48	6	8	0	132	327.341	3	↓ MOL2 SDF SMILES Flexibase

36152355

Analogs

36152349

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	70	0.46	Binding ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	220	0.42	Functional ≤ 10μM
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	8700	0.32	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	5000	0.34	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	2000	0.36	Functional ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	3100	0.35	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	3000	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	70	0.46	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	70	0.46	Binding ≤ 10μM
Z80874	Z80874	CEM (T-cell Leukemia)	2000	0.36	Functional ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	3100	0.35	Functional ≤ 10μM
Z50602	Z50602	Human Herpesvirus 1	8700	0.32	Functional ≤ 10μM
Z50530	Z50530	Human Herpesvirus 5	220	0.42	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	3000	0.35	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	5000	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)	-1.23	-2.09	-16.47	6	8	0	132	327.341	3	↓ MOL2 SDF SMILES Flexibase

13545663

Analogs

5162989

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
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	500	0.46	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	60	0.53	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	68	0.53	Functional ≤ 10μM
Z80945-1-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other	Other	2	0.64	Functional ≤ 10μM
Z80954-1-O	HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other	Other	400	0.47	Functional ≤ 10μM
Z80193-3-O	L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other	Other	40	0.55	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80945	Z80945	HEp-2 (Laryngeal Carcinoma Cells)	2	0.64	Functional ≤ 10μM
Z80954	Z80954	HFF (Foreskin Fibroblasts)	400	0.47	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	60	0.53	Functional ≤ 10μM
Z50530	Z50530	Human Herpesvirus 5	500	0.46	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	43	0.54	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	40	0.55	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)	-0.93	-3.53	-13.68	5	8	0	127	266.257	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.93	-3.27	-34.72	6	8	1	128	267.265	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.93	-6.99	-31.97	6	8	1	128	267.265	2	↓ MOL2 SDF SMILES Flexibase

13674233

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK-1-E	Adenosine Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.64	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK_HUMAN	P55263	Adenosine Kinase, Human	6	0.64	Binding ≤ 1μM
ADK_HUMAN	P55263	Adenosine Kinase, Human	6	0.64	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)	-0.23	-0.09	-9.5	4	7	0	106	362.127	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.23	0.18	-29.16	5	7	1	108	363.135	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.23	-4.21	-30.69	5	7	1	108	363.135	1	↓ MOL2 SDF SMILES Flexibase

38580989

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.64	0.21	-141.55	3	10	-2	159	328.221	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.64	-0.94	-49.97	4	10	-1	156	329.229	4	↓ MOL2 SDF SMILES Flexibase

38599662

Analogs

38602735
22054386

Draw Identity 99% 90% 80% 70%

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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)	0.27	-2.28	-13.84	3	7	0	101	285.687	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 73618
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 = 73618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=73618&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": "73618"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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