ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

54825775

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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)	2.66	6.21	-52.53	3	4	1	69	272.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	5.14	-15.33	2	4	0	65	271.364	5	↓ MOL2 SDF SMILES Flexibase

54825776

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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)	2.66	6.43	-47.21	3	4	1	69	272.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	5.42	-11.94	2	4	0	65	271.364	5	↓ MOL2 SDF SMILES Flexibase

54825777

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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)	2.66	6.43	-47.22	3	4	1	69	272.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	5.25	-10.36	2	4	0	65	271.364	5	↓ MOL2 SDF SMILES Flexibase

54825778

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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)	2.66	6.21	-52.49	3	4	1	69	272.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	5.12	-14.17	2	4	0	65	271.364	5	↓ MOL2 SDF SMILES Flexibase

52559584

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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)	3.58	7.95	-37.16	2	5	1	52	349.495	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	5.99	-8.96	1	5	0	51	348.487	10	↓ MOL2 SDF SMILES Flexibase

52559643

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32205550

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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)	3.66	6.48	-34.73	2	6	1	61	365.494	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	4.52	-10.12	1	6	0	60	364.486	9	↓ MOL2 SDF SMILES Flexibase

69055554

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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)	3.32	7.66	-36.14	3	3	1	46	289.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.83	-6.4	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

69055555

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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)	3.32	8.08	-34.86	3	3	1	46	289.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.45	-6.48	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

69055556

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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)	3.32	7.61	-36.57	3	3	1	46	289.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	6.84	-6.84	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

69055557

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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)	3.32	7.84	-36.74	3	3	1	46	289.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.06	-6.81	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

66214523

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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)	2.75	8.26	-39.51	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.09	-8.06	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase

66214537

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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)	3.57	7.04	-40.86	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	5.86	-6.93	2	3	0	41	260.381	5	↓ MOL2 SDF SMILES Flexibase

66214538

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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)	3.57	7.04	-40.82	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	5.88	-6.81	2	3	0	41	260.381	5	↓ MOL2 SDF SMILES Flexibase

66214624

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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)	3.64	6.62	-39	3	3	1	46	281.807	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	5.45	-7.07	2	3	0	41	280.799	5	↓ MOL2 SDF SMILES Flexibase

66214657

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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)	3.07	5.5	-41.77	3	4	1	55	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	4.32	-7.57	2	4	0	50	276.38	6	↓ MOL2 SDF SMILES Flexibase

66214689

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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)	3.81	7.06	-41.57	3	4	1	55	305.442	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.87	-7.41	2	4	0	50	304.434	7	↓ MOL2 SDF SMILES Flexibase

66214690

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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)	3.17	7.66	-40.85	3	3	1	46	275.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	6.48	-6.15	2	3	0	41	274.408	6	↓ MOL2 SDF SMILES Flexibase

66214691

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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)	3.17	7.66	-40.79	3	3	1	46	275.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	6.49	-6.07	2	3	0	41	274.408	6	↓ MOL2 SDF SMILES Flexibase

66215876

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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)	3.00	10.16	-35.23	1	3	1	25	275.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.73	-7.86	0	3	0	24	274.408	5	↓ MOL2 SDF SMILES Flexibase

66216010

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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)	3.41	9.55	-36.61	2	3	1	34	289.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.34	-6.11	1	3	0	32	288.435	6	↓ MOL2 SDF SMILES Flexibase

66216011

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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)	3.41	9.55	-36.34	2	3	1	34	289.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.34	-6.09	1	3	0	32	288.435	6	↓ MOL2 SDF SMILES Flexibase

70326647

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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)	2.24	5.2	-43.18	3	4	1	55	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.02	-8.3	2	4	0	50	276.38	6	↓ MOL2 SDF SMILES Flexibase

70326650

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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)	2.24	5.35	-39.12	3	4	1	55	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.17	-6.77	2	4	0	50	276.38	6	↓ MOL2 SDF SMILES Flexibase

70326652

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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)	2.24	5.35	-39.16	3	4	1	55	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.17	-6.96	2	4	0	50	276.38	6	↓ MOL2 SDF SMILES Flexibase

70326653

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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)	2.24	5.2	-43.2	3	4	1	55	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.04	-8.6	2	4	0	50	276.38	6	↓ MOL2 SDF SMILES Flexibase

37253191

Analogs

37853327
37853328
37864266
37864267
37864268

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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)	3.02	6.81	-40.36	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.63	-6.35	2	3	0	41	260.381	5	↓ MOL2 SDF SMILES Flexibase

37253193

Analogs

37853327
37853328
37864266
37864267
37864268

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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)	3.02	6.57	-40.01	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.4	-6.34	2	3	0	41	260.381	5	↓ MOL2 SDF SMILES Flexibase

37253195

Analogs

37853327
37853328
37855305
37855306
37855313

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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)	3.02	6.57	-39.99	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.42	-6.39	2	3	0	41	260.381	5	↓ MOL2 SDF SMILES Flexibase

37253197

Analogs

37853327
37853328
37855305
37855306
37855313

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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)	3.02	6.8	-40.35	3	3	1	46	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.65	-6.34	2	3	0	41	260.381	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29654
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 = 29654 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29654&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": "29654"        

    });
</script>

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