ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

33816925

Analogs

33816926
43989757
43989762
14946404

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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)	5.25	6.56	-15.72	2	9	0	114	532.659	12	↓ MOL2 SDF SMILES Flexibase

33816926

Analogs

43989757
43989762
33816925
14946404

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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)	5.25	6.65	-15.85	2	9	0	114	532.659	12	↓ MOL2 SDF SMILES Flexibase

36124803

Analogs

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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	162	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	162	0.21	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	162	0.21	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)	8.75	13.65	-12.48	2	9	0	107	634.814	9	↓ MOL2 SDF SMILES Flexibase

36124808

Analogs

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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	162	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	162	0.21	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	162	0.21	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)	8.75	14.34	-11.78	2	9	0	107	634.814	9	↓ MOL2 SDF SMILES Flexibase

36124815

Analogs

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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	268	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	268	0.20	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	268	0.20	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)	8.96	14.35	-11.91	2	9	0	107	636.83	9	↓ MOL2 SDF SMILES Flexibase

36124819

Analogs

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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	268	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	268	0.20	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	268	0.20	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)	8.96	14.31	-11.36	2	9	0	107	636.83	9	↓ MOL2 SDF SMILES Flexibase

36124827

Analogs

26148870
26148878

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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	167	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	167	0.21	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	167	0.21	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)	8.75	13.63	-12.52	2	9	0	107	634.814	9	↓ MOL2 SDF SMILES Flexibase

36124829

Analogs

26148870
26148878

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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	167	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	167	0.21	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	167	0.21	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)	8.75	14.19	-11.88	2	9	0	107	634.814	9	↓ MOL2 SDF SMILES Flexibase

36124842

Analogs

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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	357	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	357	0.20	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	357	0.20	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)	8.74	13.96	-12.25	2	9	0	107	622.803	9	↓ MOL2 SDF SMILES Flexibase

36124846

Analogs

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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	189	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	189	0.21	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	189	0.21	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)	8.46	12.58	-12.52	2	9	0	107	608.776	9	↓ MOL2 SDF SMILES Flexibase

26143583

Analogs

26153404
26153413
26158836
26158845

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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	268	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	268	0.20	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	268	0.20	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)	8.96	13.85	-11.17	2	9	0	107	636.83	9	↓ MOL2 SDF SMILES Flexibase

26143590

Analogs

26153404
26153413
26158836
26158845

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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	268	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	268	0.20	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	268	0.20	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)	8.96	14.23	-9.78	2	9	0	107	636.83	9	↓ MOL2 SDF SMILES Flexibase

26146082

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)	8.92	15.94	-15.33	2	9	0	107	648.841	22	↓ MOL2 SDF SMILES Flexibase

26146090

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)	8.92	16.75	-12.31	2	9	0	107	648.841	22	↓ MOL2 SDF SMILES Flexibase

26146113

Analogs

26146127

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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)	8.14	12.25	-14.62	2	9	0	107	572.743	21	↓ MOL2 SDF SMILES Flexibase

26146120

Analogs

26146127

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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)	8.14	13.06	-11.71	2	9	0	107	572.743	21	↓ MOL2 SDF SMILES Flexibase

26146127

Analogs

26146113
26146120

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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)	8.14	13	-14.21	2	9	0	107	572.743	21	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13702
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 = 13702 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13702&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": "13702"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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