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

36152415

Analogs

36152420
36152426
13556841

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	380	0.33	Binding ≤ 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	380	0.33	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	380	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)	-3.08	1.37	-371.99	2	14	-4	232	443.138	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.08	0.21	-234.04	3	14	-3	229	444.146	8	↓ MOL2 SDF SMILES Flexibase

36152420

Analogs

36152426
36152415

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	380	0.33	Binding ≤ 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	380	0.33	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	380	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)	-3.08	1.28	-357.22	2	14	-4	232	443.138	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.08	0.12	-223.14	3	14	-3	229	444.146	8	↓ MOL2 SDF SMILES Flexibase

36152426

Analogs

36152415

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	380	0.33	Binding ≤ 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	380	0.33	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	380	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)	-3.08	1.36	-388.51	2	14	-4	232	443.138	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.08	0.21	-250.49	3	14	-3	229	444.146	8	↓ MOL2 SDF SMILES Flexibase

36152429

Analogs

36152435
36152439
13556837

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	270	0.33	Binding ≤ 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	270	0.33	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	270	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)	-2.66	1.48	-365.54	2	14	-4	232	461.128	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.66	0.32	-228.1	3	14	-3	229	462.136	8	↓ MOL2 SDF SMILES Flexibase

36152435

Analogs

36152439
36152429

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)	-2.66	1.39	-355.45	2	14	-4	232	461.128	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.66	0.23	-220.43	3	14	-3	229	462.136	8	↓ MOL2 SDF SMILES Flexibase

36152439

Analogs

36152429

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)	-2.66	1.48	-380.76	2	14	-4	232	461.128	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.66	0.33	-243.22	3	14	-3	229	462.136	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 73664
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 = 73664 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=73664&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": "73664"        

    });
</script>

ZINC 12

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results