ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36143688

Analogs

36143721
36143736

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2-1-E	Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic	Eukaryotes	290	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	290	0.29	Binding ≤ 1μM
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	290	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)	4.53	14.03	-14.83	2	8	0	94	444.624	16	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.53	14.65	-33.8	3	8	1	95	445.632	16	↓ MOL2 SDF SMILES Flexibase

36143717

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2-2-E	Interleukin-8 Receptor B (cluster #2 Of 2), Eukaryotic	Eukaryotes	60	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	60	0.29	Binding ≤ 1μM
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	60	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)	5.84	16.33	-11.29	2	8	0	94	504.745	19	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.84	16.84	-34.84	3	8	1	95	505.753	19	↓ MOL2 SDF SMILES Flexibase

36143721

Analogs

36143736
36143688

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2-1-E	Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic	Eukaryotes	120	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	120	0.28	Binding ≤ 1μM
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	120	0.28	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)	5.54	15.6	-14.82	2	8	0	94	472.678	18	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.54	16.21	-33.76	3	8	1	95	473.686	18	↓ MOL2 SDF SMILES Flexibase

36143736

Analogs

36143688

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2-1-E	Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	1700	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)	3.52	12.59	-13.45	2	8	0	94	416.57	14	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	13.08	-33.67	3	8	1	95	417.578	14	↓ MOL2 SDF SMILES Flexibase

36143752

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2-1-E	Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	6000	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)	3.61	12.16	-14.07	2	8	0	94	416.57	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	12.92	-32.98	3	8	1	95	417.578	12	↓ MOL2 SDF SMILES Flexibase

36143754

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2-1-E	Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	90	0.32	Binding ≤ 1μM
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	90	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)	3.74	13.07	-15.24	2	8	0	94	430.597	14	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	13.53	-32.55	3	8	1	95	431.605	14	↓ MOL2 SDF SMILES Flexibase

36143760

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2-1-E	Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	85	0.29	Binding ≤ 1μM
CXCR2_HUMAN	P25025	Interleukin-8 Receptor B, Human	85	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)	5.46	14.97	-14.92	2	8	0	94	472.678	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.46	15.55	-31.41	3	8	1	95	473.686	15	↓ MOL2 SDF SMILES Flexibase

69950304

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)	0.88	6.47	-10.76	2	5	0	70	203.249	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	6.95	-27.2	3	5	1	71	204.257	3	↓ MOL2 SDF SMILES Flexibase

69964946

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)	1.03	8.6	-10.1	0	4	0	44	188.234	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	9.06	-27.98	1	4	1	45	189.242	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68614
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 = 68614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68614&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": "68614"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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