ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

3594456

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	596	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	596	0.26	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	596	0.26	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	596	0.26	Binding ≤ 10μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	596	0.26	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)	5.05	15.22	-51.35	1	4	1	42	447.643	5	↓ MOL2 SDF SMILES Flexibase

3594458

Analogs

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
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	33	0.31	Binding ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	7	0.34	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	7	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	33	0.31	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	33	0.31	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	33	0.31	Binding ≤ 10μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	33	0.31	Binding ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	7	0.34	Functional ≤ 10μM
Z80565	Z80565	U-87 MG (Glioblastoma Cells)	7	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)	4.02	-1.63	-54.17	1	5	1	58	483.698	5	↓ MOL2 SDF SMILES Flexibase

3594459

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	155	0.30	Binding ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	26	0.33	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	26	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	155	0.30	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	155	0.30	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	155	0.30	Binding ≤ 10μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	155	0.30	Binding ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	26	0.33	Functional ≤ 10μM
Z80565	Z80565	U-87 MG (Glioblastoma Cells)	26	0.33	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)	5.21	14.05	-46.55	1	4	1	34	435.632	5	↓ MOL2 SDF SMILES Flexibase

3594466

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	190	0.29	Binding ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	76	0.31	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	76	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	190	0.29	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	190	0.29	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	190	0.29	Binding ≤ 10μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	190	0.29	Binding ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	76	0.31	Functional ≤ 10μM
Z80565	Z80565	U-87 MG (Glioblastoma Cells)	76	0.31	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)	4.97	12.43	-48.54	2	4	1	45	500.501	4	↓ MOL2 SDF SMILES Flexibase

3594469

Analogs

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
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	190	0.29	Binding ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	76	0.31	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	76	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	190	0.29	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	190	0.29	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	190	0.29	Binding ≤ 10μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	190	0.29	Binding ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	76	0.31	Functional ≤ 10μM
Z80565	Z80565	U-87 MG (Glioblastoma Cells)	76	0.31	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)	4.97	12.39	-48.44	2	4	1	45	500.501	4	↓ MOL2 SDF SMILES Flexibase

3594471

Analogs

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
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	113	0.31	Binding ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	38	0.34	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	38	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	110	0.31	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	113	0.31	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	113	0.31	Binding ≤ 10μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	110	0.31	Binding ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	38	0.34	Functional ≤ 10μM
Z80565	Z80565	U-87 MG (Glioblastoma Cells)	38	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)	5.60	15.42	-44.19	1	3	1	25	419.633	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 245759
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 = 245759 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=245759&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": "245759"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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