ZINC 12

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR1_HUMAN	P32246	C-C Chemokine Receptor Type 1, Human	347	0.27	Binding ≤ 1μM
CCR1_HUMAN	P32246	C-C Chemokine Receptor Type 1, Human	347	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)	5.41	13.19	-48.52	2	4	1	58	441.595	8	↓ MOL2 SDF SMILES Flexibase

13674265

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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)	6.64	14.97	-51.58	2	3	1	48	480.459	7	↓ MOL2 SDF SMILES Flexibase

13674267

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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)	5.80	14.57	-45.66	2	3	1	48	425.596	7	↓ MOL2 SDF SMILES Flexibase

13674277

Analogs

34885359
34885360
34885361

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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)	5.78	16.63	-52.89	1	3	1	52	420.58	7	↓ MOL2 SDF SMILES Flexibase

13674279

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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)	7.08	17.43	-49.29	1	2	1	28	430.015	7	↓ MOL2 SDF SMILES Flexibase

13674292

Analogs

3981923

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR1-1-E	C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	116	0.32	Binding ≤ 10μM
CCR1-1-E	C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8700	0.24	Functional ≤ 10μM
US28-1-V	Human Herpesvirus 5 Chemokine Receptor (cluster #1 Of 1), Viral	Viruses	6500	0.24	Binding ≤ 10μM
US28-1-V	Human Herpesvirus 5 Chemokine Receptor (cluster #1 Of 1), Viral	Viruses	4200	0.25	Functional ≤ 10μM
Z80107-2-O	COS-7 (Kidney Cells) (cluster #2 Of 2), Other	Other	4200	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR1_HUMAN	P32246	C-C Chemokine Receptor Type 1, Human	116	0.32	Binding ≤ 1μM
CCR1_HUMAN	P32246	C-C Chemokine Receptor Type 1, Human	116	0.32	Binding ≤ 10μM
US28_HCMVA	P69332	Human Herpesvirus 5 Chemokine Receptor, Hcmva	6500	0.24	Binding ≤ 10μM
CCR1_HUMAN	P32246	C-C Chemokine Receptor Type 1, Human	8700	0.24	Functional ≤ 10μM
Z80107	Z80107	COS-7 (Kidney Cells)	4200	0.25	Functional ≤ 10μM
US28_HCMVA	P69332	Human Herpesvirus 5 Chemokine Receptor, Hcmva	4200	0.25	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)	6.17	14.67	-43.17	2	2	1	25	421.004	7	↓ MOL2 SDF SMILES Flexibase

13674302

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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)	6.23	14.08	-45.67	2	3	1	34	451.03	8	↓ MOL2 SDF SMILES Flexibase

13674304

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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)	6.23	13.97	-45.72	2	3	1	34	451.03	8	↓ MOL2 SDF SMILES Flexibase

13674306

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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)	7.46	15.75	-47.02	2	2	1	25	489.894	7	↓ MOL2 SDF SMILES Flexibase

13674308

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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)	7.46	15.64	-47.55	2	2	1	25	489.894	7	↓ MOL2 SDF SMILES Flexibase

13674310

Analogs

3981923

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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)	6.85	15.18	-45.55	2	2	1	25	455.449	7	↓ MOL2 SDF SMILES Flexibase

13674312

Analogs

34965911
3981923

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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)	6.85	15.19	-45.55	2	2	1	25	455.449	7	↓ MOL2 SDF SMILES Flexibase

13674314

Analogs

34965911
3981923

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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)	7.53	15.7	-48.28	2	2	1	25	489.894	7	↓ MOL2 SDF SMILES Flexibase

13674316

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
US28-1-V	Human Herpesvirus 5 Chemokine Receptor (cluster #1 Of 1), Viral	Viruses	5500	0.24	Binding ≤ 10μM
US28-1-V	Human Herpesvirus 5 Chemokine Receptor (cluster #1 Of 1), Viral	Viruses	9800	0.23	Functional ≤ 10μM
Z80107-2-O	COS-7 (Kidney Cells) (cluster #2 Of 2), Other	Other	9800	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
US28_HCMVA	P69332	Human Herpesvirus 5 Chemokine Receptor, Hcmva	5500	0.24	Binding ≤ 10μM
Z80107	Z80107	COS-7 (Kidney Cells)	9800	0.23	Functional ≤ 10μM
US28_HCMVA	P69332	Human Herpesvirus 5 Chemokine Receptor, Hcmva	9800	0.23	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)	6.58	15.19	-43.82	2	2	1	25	435.031	7	↓ MOL2 SDF SMILES Flexibase

13674318

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
US28-1-V	Human Herpesvirus 5 Chemokine Receptor (cluster #1 Of 1), Viral	Viruses	5500	0.24	Binding ≤ 10μM
US28-1-V	Human Herpesvirus 5 Chemokine Receptor (cluster #1 Of 1), Viral	Viruses	9800	0.23	Functional ≤ 10μM
Z80107-2-O	COS-7 (Kidney Cells) (cluster #2 Of 2), Other	Other	9800	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
US28_HCMVA	P69332	Human Herpesvirus 5 Chemokine Receptor, Hcmva	5500	0.24	Binding ≤ 10μM
Z80107	Z80107	COS-7 (Kidney Cells)	9800	0.23	Functional ≤ 10μM
US28_HCMVA	P69332	Human Herpesvirus 5 Chemokine Receptor, Hcmva	9800	0.23	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)	6.58	15.2	-43.95	2	2	1	25	435.031	7	↓ MOL2 SDF SMILES Flexibase

13674320

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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)	6.60	15.45	-43.05	2	2	1	25	435.031	7	↓ MOL2 SDF SMILES Flexibase

13674322

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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)	6.60	15.43	-43.05	2	2	1	25	435.031	7	↓ MOL2 SDF SMILES Flexibase

13674323

Analogs

34965911
3981923

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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)	6.62	15.46	-43.14	2	2	1	25	435.031	7	↓ MOL2 SDF SMILES Flexibase

13674325

Analogs

34965911
3981923

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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)	6.62	15.46	-43.08	2	2	1	25	435.031	7	↓ MOL2 SDF SMILES Flexibase

66251098

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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)	7.32	18.04	-47.65	1	1	1	4	420.567	7	↓ MOL2 SDF SMILES Flexibase

66251099

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103267-1-O	H4 (cluster #1 Of 1), Other	Other	6400	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103267	Z103267	H4	6400	0.23	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)	6.27	15.01	-47.3	2	2	1	25	436.566	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.27	12.77	-7.86	1	2	0	23	435.558	7	↓ MOL2 SDF SMILES Flexibase

66251100

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103267-1-O	H4 (cluster #1 Of 1), Other	Other	4400	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103267	Z103267	H4	4400	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)	6.98	18.55	-52.32	1	3	1	31	478.603	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.98	16.33	-10.49	0	3	0	30	477.595	9	↓ MOL2 SDF SMILES Flexibase

66167076

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103267-1-O	H4 (cluster #1 Of 1), Other	Other	5100	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103267	Z103267	H4	5100	0.22	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)	7.00	15.61	-48	2	2	1	25	489.001	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.00	13.38	-6.88	1	2	0	23	487.993	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222307
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 = 222307 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222307&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": "222307"        

    });
</script>

ZINC 12

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