ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

44018118

Analogs

43968061
43968063

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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)	-0.82	-2.41	-14.77	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	-2.44	-16.86	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase

44018120

Analogs

43968061
43968063

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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)	-0.82	-3.18	-13.91	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	-3.23	-15.68	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase

49916685

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)	0.72	0.73	-15.19	3	9	0	133	410.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	1.49	-57.95	4	9	1	128	411.438	5	↓ MOL2 SDF SMILES Flexibase

49916687

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)	0.72	0	-14.34	3	9	0	133	410.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	1.53	-49.3	4	9	1	128	411.438	5	↓ MOL2 SDF SMILES Flexibase

49916694

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)	1.39	0.76	-12.77	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.6	-56.31	4	9	1	128	445.883	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	0.93	-12.83	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase

49916696

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)	1.39	0.28	-11.98	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.88	-51.31	4	9	1	128	445.883	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	0.34	-12.23	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase

49916713

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	0.3	-13.08	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	1.14	-56.72	4	9	1	128	429.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	0.48	-13.13	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase

49916715

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	-0.17	-12.35	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	1.44	-51.65	4	9	1	128	429.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	-0.11	-12.54	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase

49916774

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)	0.45	1.14	-15.13	3	10	0	157	435.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.87	-59.33	4	10	1	152	436.448	5	↓ MOL2 SDF SMILES Flexibase

49916777

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)	0.45	0.39	-14.66	3	10	0	157	435.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.92	-53.41	4	10	1	152	436.448	5	↓ MOL2 SDF SMILES Flexibase

14243039

Analogs

14243044
38150157
38150166
43780812
49547595

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	2200	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	2200	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)	-0.70	-2.18	-10.96	4	9	0	145	394.453	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	-0.69	-53.22	5	9	1	139	395.461	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	-2.17	-11.8	4	9	0	145	394.453	7	↓ MOL2 SDF SMILES Flexibase

14243041

Analogs

14243043
38150147
38150154

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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)	-0.18	-2.59	-11.14	4	10	0	154	406.439	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	-0.4	-52.87	5	10	1	149	407.447	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	-2.58	-11.93	4	10	0	154	406.439	9	↓ MOL2 SDF SMILES Flexibase

14243042

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	5500	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	5500	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)	-0.02	-1.72	-13.96	4	10	0	154	440.456	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	-1.72	-14.78	4	10	0	154	440.456	8	↓ MOL2 SDF SMILES Flexibase

14243043

Analogs

38150147
38150154
38150167
14243041

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	2500	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	2500	0.28	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)	-0.88	-3.41	-11.08	4	10	0	154	392.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.88	-1.23	-52.92	5	10	1	149	393.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.88	-3.4	-11.87	4	10	0	154	392.412	7	↓ MOL2 SDF SMILES Flexibase

14243044

Analogs

38150157
38150166
49547595
14243039

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	5400	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	5400	0.26	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)	-0.34	-1.54	-10.84	4	9	0	145	408.48	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	-0.04	-52.33	5	9	1	139	409.488	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	-1.53	-11.65	4	9	0	145	408.48	7	↓ MOL2 SDF SMILES Flexibase

14243045

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	1000	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	1000	0.27	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)	0.46	-0.17	-13.25	4	9	0	145	442.497	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	-0.18	-12.19	4	9	0	145	442.497	7	↓ MOL2 SDF SMILES Flexibase

14243046

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	2200	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	2200	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)	0.52	0.27	-13.51	4	9	0	145	456.524	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	0.28	-14.43	4	9	0	145	456.524	8	↓ MOL2 SDF SMILES Flexibase

66054492

Analogs

43693386

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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)	-0.10	-2.6	-11.25	3	9	0	133	376.413	6	↓ MOL2 SDF SMILES Flexibase

40663245

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.35	-8.44	-17.79	6	11	185	440.478	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.35	-7.02	-52.34	7	11	180	441.486	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.35	-8.44	-18.64	6	11	185	440.478	9	↓ MOL2 SDF SMILES Flexibase

49547579

Analogs

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Popular Name: S-phenyl S-phenyl

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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)	0.94	1.83	-21.63	3	10	0	143	470.507	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	1.83	-23.39	3	10	0	143	470.507	6	↓ MOL2 SDF SMILES Flexibase

49547595

Analogs

14243039
14243044

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	1100	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	1100	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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.21	-1.29	-12.08	4	9	145	420.491	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.21	0.13	-47.89	5	9	139	421.499	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.21	-1.29	-12.91	4	9	145	420.491	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3708
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 = 3708 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3708&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": "3708"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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