ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36124696

Analogs

36139787
36139790
36139794
36139797

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
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	8	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1100	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	8	0.28	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	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)	7.11	15.3	-53.62	0	7	-1	115	557.692	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.11	15.31	-17.52	1	7	0	113	558.7	11	↓ MOL2 SDF SMILES Flexibase

36124698

Analogs

36139787
36139790
36139794
36139797

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
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	8	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1100	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	8	0.28	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	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)	7.11	15.31	-52.67	0	7	-1	115	557.692	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.11	15.3	-17.16	1	7	0	113	558.7	11	↓ MOL2 SDF SMILES Flexibase

36124702

Analogs

36139787
36139790
36139794
36139797

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
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	8	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1100	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	8	0.28	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	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)	7.11	15.31	-47.45	0	7	-1	115	557.692	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.11	15.3	-18.74	1	7	0	113	558.7	11	↓ MOL2 SDF SMILES Flexibase

36124704

Analogs

36139787
36139790
36139794
36139797

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
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	8	0.28	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1100	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	8	0.28	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1100	0.21	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)	7.11	15.31	-46.69	0	7	-1	115	557.692	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.11	15.3	-18.66	1	7	0	113	558.7	11	↓ MOL2 SDF SMILES Flexibase

36139787

Analogs

36139790
36139794
36139797
70454645
36124696

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)	7.93	15.79	-51.5	0	7	-1	115	585.746	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.93	15.79	-17.69	1	7	0	113	586.754	11	↓ MOL2 SDF SMILES Flexibase

36139790

Analogs

36139794
36139797
70454645
36139787
36124696

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
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	12	0.26	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1200	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1200	0.20	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)	7.93	15.75	-44.95	0	7	-1	115	585.746	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.93	15.75	-17.54	1	7	0	113	586.754	11	↓ MOL2 SDF SMILES Flexibase

36139794

Analogs

36139797
70454645
36139787
36139790

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
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	12	0.26	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1200	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1200	0.20	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)	7.93	15.8	-51.96	0	7	-1	115	585.746	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.93	15.8	-16.79	1	7	0	113	586.754	11	↓ MOL2 SDF SMILES Flexibase

36139797

Analogs

70454645
36139787
36139790

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
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	12	0.26	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral	Viruses	1200	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	12	0.26	Binding ≤ 10μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	1200	0.20	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)	7.93	15.81	-51.5	0	7	-1	115	585.746	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.93	15.81	-16.72	1	7	0	113	586.754	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 60977
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 = 60977 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=60977&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": "60977"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results