ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13671786

Analogs

593585

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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	27	0.30	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	194	0.27	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	194	0.27	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)	4.06	12.6	-65.5	0	8	-1	102	467.505	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	12.93	-88.32	1	8	0	103	468.513	6	↓ MOL2 SDF SMILES Flexibase

13671788

Analogs

593585

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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	60	0.29	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	550	0.25	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	550	0.25	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)	4.06	12.58	-63.68	0	8	-1	102	467.505	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	12.92	-88.08	1	8	0	103	468.513	6	↓ MOL2 SDF SMILES Flexibase

13671790

Analogs

593585

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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	63	0.29	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	63	0.29	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	4000	0.22	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)	4.08	12.53	-64.64	0	8	-1	102	467.505	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	12.87	-85.74	1	8	0	103	468.513	6	↓ MOL2 SDF SMILES Flexibase

13671792

Analogs

593585

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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	14	0.31	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	14	0.31	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1100	0.24	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)	4.45	12.66	-62.29	0	8	-1	102	467.505	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	12.99	-86.53	1	8	0	103	468.513	6	↓ MOL2 SDF SMILES Flexibase

13671794

Analogs

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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	430	0.27	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	19	0.33	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	19	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)	4.13	12.04	-59.76	0	8	-1	102	445.499	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	12.36	-78.74	1	8	0	103	446.507	7	↓ MOL2 SDF SMILES Flexibase

13671796

Analogs

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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	35	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	18	0.34	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	18	0.34	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)	4.02	11.22	-56.71	0	8	-1	102	496.341	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.02	11.53	-77.33	1	8	0	103	497.349	6	↓ MOL2 SDF SMILES Flexibase

13671798

Analogs

593585

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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	370	0.27	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	12	0.34	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	12	0.34	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)	3.18	12.08	-56.77	0	8	-1	102	445.499	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	12.4	-75.17	1	8	0	103	446.507	7	↓ MOL2 SDF SMILES Flexibase

13671800

Analogs

593585

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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	6	0.34	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	101	0.29	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	101	0.29	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)	3.69	12.89	-55.98	0	8	-1	102	459.526	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	13.2	-75.7	1	8	0	103	460.534	8	↓ MOL2 SDF SMILES Flexibase

13671802

Analogs

593588

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.22	ADME/T ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2000	0.24	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	10000	0.21	ADME/T ≤ 10μM
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	150	0.29	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	1.5	0.37	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.5	0.37	Binding ≤ 10μM
CP2CJ_HUMAN	P33261	Cytochrome P450 2C19, Human	2000	0.24	ADME/T ≤ 10μM
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	6000	0.22	ADME/T ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	10000	0.21	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)	4.17	11.2	-60.99	0	8	-1	102	449.462	6	↓ MOL2 SDF SMILES Flexibase

13671803

Analogs

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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	300	0.27	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	1.9	0.36	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.9	0.36	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)	4.06	9.78	-59.81	0	9	-1	111	461.498	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	10.47	-76.66	1	9	0	113	462.506	7	↓ MOL2 SDF SMILES Flexibase

13671805

Analogs

593587
602137

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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	8	0.34	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	1.6	0.37	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.6	0.37	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)	4.68	11.67	-60.13	0	8	-1	102	465.917	6	↓ MOL2 SDF SMILES Flexibase

13671807

Analogs

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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	33	0.32	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	1.3	0.38	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.3	0.38	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)	3.72	11.86	-60.91	0	8	-1	102	445.499	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	12.17	-78.39	1	8	0	103	446.507	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150594
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 = 150594 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=150594&filter.purchasability=annotated

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<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": "150594"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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