ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1415	0.24	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.25	Binding ≤ 10μM
CCR1-1-E	C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM
CCR2-1-E	C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.33	Binding ≤ 10μM
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.25	Binding ≤ 10μM
CXCR1-1-E	Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM
CXCR2-1-E	Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	611	0.26	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	611	0.26	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	718	0.25	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	2350	0.23	Binding ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.33	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	240	0.27	ADME/T ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	321	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)	5.40	14.84	-55.42	3	6	1	76	487.665	7	↓ MOL2 SDF SMILES Flexibase

15564548

Analogs

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Activity (Go SEA)

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	7100	0.27	Binding ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	750	0.32	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	10.53	-50.43	2	4	1	46	398.577	6	↓ MOL2 SDF SMILES Flexibase

602832

Analogs

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Vendors

American Custom Chemicals Corp.
- BIO0000357

Activity (Go SEA)

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	1900	0.27	Binding ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.41	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)	4.35	-5.15	-57.01	4	5	1	72	482.482	6	↓ MOL2 SDF SMILES Flexibase

22010574

Analogs

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Popular Name: BX 471 BX 471

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Activity (Go SEA)

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	615	0.29	Binding ≤ 10μM
Q9JLY8-1-E	C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	59	0.34	Binding ≤ 10μM
CCR1-1-E	C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.27	Functional ≤ 10μM
CCR4-1-E	C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.35	Functional ≤ 10μM
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.35	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)	2.87	5.76	-18.99	3	7	0	88	434.899	6	↓ MOL2 SDF SMILES Flexibase

3979252

Analogs

13862637

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Popular Name: J113863 J113863

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Vendors

Activity (Go SEA)

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	740	0.24	Binding ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	460	0.25	Binding ≤ 10μM
CCR1-1-E	C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	21	0.30	Functional ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	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)	3.75	1.72	-41.98	1	4	1	38	528.544	5	↓ MOL2 SDF SMILES Flexibase

13862637

Analogs

3979252

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Popular Name: J113863 J113863

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Vendors

Activity (Go SEA)

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	740	0.24	Binding ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	460	0.25	Binding ≤ 10μM
CCR1-1-E	C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	21	0.30	Functional ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	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)	3.75	16.53	-40.49	1	4	1	38	528.544	5	↓ MOL2 SDF SMILES Flexibase

28230897

Analogs

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Vendors

Molport
- MolPort-015-375-572

Activity (Go SEA)

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	260	0.33	Binding ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	79	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)	4.70	10.9	-58.62	2	4	1	46	433.022	6	↓ MOL2 SDF SMILES Flexibase

3991118

Analogs

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Activity (Go SEA)

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	5000	0.23	Binding ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.22	Binding ≤ 10μM
US28-1-V	Human Herpesvirus 5 Chemokine Receptor (cluster #1 Of 1), Viral	Viruses	9300	0.22	Binding ≤ 10μM
US28-1-V	Human Herpesvirus 5 Chemokine Receptor (cluster #1 Of 1), Viral	Viruses	3200	0.24	Functional ≤ 10μM
Z80107-2-O	COS-7 (Kidney Cells) (cluster #2 Of 2), Other	Other	3200	0.24	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)	6.03	1.82	-48.58	2	3	1	48	446.014	7	↓ MOL2 SDF SMILES Flexibase

13802060

Analogs

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Vendors

Toronto Research Chemicals
- C378430

Activity (Go SEA)

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	4060	0.24	Binding ≤ 10μM
CCR1-1-E	C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.29	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)	5.76	13.61	-52.88	2	3	1	48	431.987	6	↓ MOL2 SDF SMILES Flexibase

40379588

Analogs

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Vendors

American Custom Chemicals Corp.
- CCH0012866
Chembo Pharma
- KB-64396

Activity (Go SEA)

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	540	0.30	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)	3.55	8.56	-18.01	2	6	0	73	436.339	6	↓ MOL2 SDF SMILES Flexibase

40899370

Analogs

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Vendors

American Custom Chemicals Corp.
- CCH0012867
Chembo Pharma
- KB-64397

Activity (Go SEA)

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	140	0.32	Binding ≤ 10μM
CCR1-1-E	C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.36	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)	4.40	11.05	-18.52	1	5	0	53	439.865	5	↓ MOL2 SDF SMILES Flexibase

42887577

Analogs

43200569

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Popular Name: A987306 A987306

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Vendors

Tractus
- TRA0007662

Activity (Go SEA)

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	0	0.00	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3548	0.32	Binding ≤ 10μM
HRH2-1-E	Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9120	0.29	Binding ≤ 10μM
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	933	0.35	Binding ≤ 10μM
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
NK2R-1-E	Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.49	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)	2.43	8.61	-85.28	5	6	2	82	329.448	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	6.82	-7.53	3	6	0	76	327.432	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	8.14	-47.33	4	6	1	81	328.44	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CCR1-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CCR1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CCR1-1-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "CCR1-1-E",        
        "target.type": "B10"        

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