ZINC 12

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	6.42	-55.49	2	5	0	78	392.267	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	5.96	-44.34	1	5	-1	77	391.259	3	↓ MOL2 SDF SMILES Flexibase

64548701

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	2330	0.30	Functional ≤ 10μM
Z80682-8-O	A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other	Other	7690	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	7690	0.28	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	2330	0.30	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)	4.32	7.7	-57.71	2	5	0	78	365.458	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	7.23	-47.58	1	5	-1	77	364.45	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	6.49	-12.45	2	5	0	75	365.458	3	↓ MOL2 SDF SMILES Flexibase

64548702

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	8800	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	8800	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)	4.28	8.05	-69.25	2	6	0	87	403.463	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	7.58	-60.77	1	6	-1	86	402.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	7.74	-44.91	3	6	1	85	404.471	4	↓ MOL2 SDF SMILES Flexibase

64548722

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	170	0.33	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	6730	0.25	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	3500	0.26	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	6000	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	3500	0.26	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	6000	0.25	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	170	0.33	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	6730	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)	3.60	6.97	-63.4	1	7	0	86	411.483	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.28	-12.93	1	7	0	82	411.483	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.5	-53.49	0	7	-1	85	410.475	6	↓ MOL2 SDF SMILES Flexibase

64548848

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	470	0.34	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	3790	0.29	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	1880	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	1880	0.31	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	470	0.34	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	3790	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)	4.37	8.53	-54.74	1	5	0	67	430.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	8.07	-44.01	0	5	-1	66	429.319	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.37	8.52	-41.25	2	5	1	65	431.335	4	↓ MOL2 SDF SMILES Flexibase

64548883

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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)	3.06	6.13	-58.08	2	9	0	133	398.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	5.66	-46.41	1	9	-1	132	397.392	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.01	-48.61	3	9	1	131	399.408	5	↓ MOL2 SDF SMILES Flexibase

64548884

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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)	3.05	6.06	-56.99	2	8	0	124	368.374	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.59	-45.6	1	8	-1	123	367.366	4	↓ MOL2 SDF SMILES Flexibase

64549660

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	120	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186	Z80186	K562 (Erythroleukemia Cells)	120	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)	3.20	7.12	-59.52	1	7	0	86	411.483	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.65	-48.83	0	7	-1	85	410.475	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	7.11	-44.55	2	7	1	84	412.491	6	↓ MOL2 SDF SMILES Flexibase

64549828

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	68	0.32	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	6340	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186	Z80186	K562 (Erythroleukemia Cells)	68	0.32	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	6340	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)	3.58	7.72	-68.56	1	8	0	95	441.509	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.25	-59.41	0	8	-1	94	440.501	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	7.2	-15.87	1	8	0	92	441.509	7	↓ MOL2 SDF SMILES Flexibase

64549929

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	94	0.35	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	1350	0.29	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	7780	0.26	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	3580	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	7780	0.26	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	3580	0.27	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	94	0.35	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	1350	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)	4.99	10.46	-41.93	1	5	1	56	459.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	9.99	-11.9	0	5	0	55	458.381	5	↓ MOL2 SDF SMILES Flexibase

66054846

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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)	1.42	3.26	-32.68	4	3	1	56	184.222	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.79	-7.16	3	3	0	55	183.214	0	↓ MOL2 SDF SMILES Flexibase

66054873

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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)	3.16	6.01	-35.08	2	2	1	30	248.103	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	5.55	-5.91	1	2	0	29	247.095	0	↓ MOL2 SDF SMILES Flexibase

40972423

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q533H1-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	631	0.46	Binding ≤ 10μM
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.54	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
UR2R_HUMAN	Q9UKP6	Urotensin II Receptor, Human	50.1187234	0.54	Binding ≤ 1μM
Q533H1_FELCA	Q533H1	Urotensin II Receptor, Felca	630.957344	0.46	Binding ≤ 1μM
UR2R_HUMAN	Q9UKP6	Urotensin II Receptor, Human	50.1187234	0.54	Binding ≤ 10μM
Q533H1_FELCA	Q533H1	Urotensin II Receptor, Felca	630.957344	0.46	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)	3.86	9.3	-29.45	2	3	1	31	254.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.92	-7.75	1	3	0	30	253.349	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 133006
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 = 133006 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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": "133006"        

    });
</script>

ZINC 12

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