ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52857791

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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)	2.70	9.53	-45.36	2	6	1	63	370.473	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	7.27	-15.87	1	6	0	62	369.465	9	↓ MOL2 SDF SMILES Flexibase

52857794

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12859249

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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)	2.53	11.58	-44.51	2	5	1	54	368.501	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	9.32	-15.23	1	5	0	53	367.493	7	↓ MOL2 SDF SMILES Flexibase

52858030

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7437560

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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	10.74	-45.27	2	5	1	54	354.474	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	8.48	-16.35	1	5	0	53	353.466	7	↓ MOL2 SDF SMILES Flexibase

52867406

Analogs

6995775
7340070
7464998

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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)	2.67	9.54	-45.86	2	6	1	63	370.473	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.28	-18.74	1	6	0	62	369.465	9	↓ MOL2 SDF SMILES Flexibase

52867437

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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)	3.80	8.17	-42.81	3	5	1	63	381.283	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	5.92	-9.72	2	5	0	61	380.275	7	↓ MOL2 SDF SMILES Flexibase

52907437

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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)	3.79	10.59	-38.61	3	5	1	63	382.528	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.6	-9.26	2	5	0	61	381.52	7	↓ MOL2 SDF SMILES Flexibase

52907439

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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)	3.79	10.6	-38.66	3	5	1	63	382.528	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.49	-9.1	2	5	0	61	381.52	7	↓ MOL2 SDF SMILES Flexibase

53617902

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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)	5.03	8.21	-8.72	3	5	0	70	381.52	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.03	9.14	-40.85	4	5	1	75	382.528	9	↓ MOL2 SDF SMILES Flexibase

53617903

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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)	5.03	8.3	-8.74	3	5	0	70	381.52	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.03	9.12	-40.79	4	5	1	75	382.528	9	↓ MOL2 SDF SMILES Flexibase

23039476

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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)	4.11	8.93	-39.29	3	5	1	63	374.892	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	6.89	-8.6	2	5	0	61	373.884	7	↓ MOL2 SDF SMILES Flexibase

23039477

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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)	4.11	8.94	-41.18	3	5	1	63	374.892	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	7.02	-9.5	2	5	0	61	373.884	7	↓ MOL2 SDF SMILES Flexibase

23039488

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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)	3.33	7.78	-43.28	3	5	1	63	362.4	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	5.95	-12.74	2	5	0	61	361.392	7	↓ MOL2 SDF SMILES Flexibase

23039489

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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)	3.33	7.78	-45	3	5	1	63	362.4	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	5.85	-13.47	2	5	0	61	361.392	7	↓ MOL2 SDF SMILES Flexibase

58338270

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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)	3.45	7.77	-44.39	3	5	1	63	376.427	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	6.09	-13.59	2	5	0	61	375.419	8	↓ MOL2 SDF SMILES Flexibase

14233141

Analogs

14233145

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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)	3.98	7.53	-10.47	3	5	0	70	408.329	7	↓ MOL2 SDF SMILES Flexibase

14233145

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14233141

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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)	3.98	7.55	-11.18	3	5	0	70	408.329	7	↓ MOL2 SDF SMILES Flexibase

14244345

Analogs

14244346

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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)	3.52	7.68	-10.66	3	5	0	70	367.493	7	↓ MOL2 SDF SMILES Flexibase

14244346

Analogs

14244345

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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)	3.52	7.48	-10.24	3	5	0	70	367.493	7	↓ MOL2 SDF SMILES Flexibase

14248117

Analogs

24071954

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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)	3.85	7.92	-52.75	3	6	1	72	453.332	8	↓ MOL2 SDF SMILES Flexibase

16585353

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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)	2.92	9.53	-47.57	3	5	1	63	372.464	7	↓ MOL2 SDF SMILES Flexibase

16591832

Analogs

3323153
3323155

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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	7.49	-45.14	3	6	1	72	475.285	8	↓ MOL2 SDF SMILES Flexibase

65958360

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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)	3.10	6.35	-15.72	2	5	0	61	389.377	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.37	-51.74	3	5	1	63	390.385	8	↓ MOL2 SDF SMILES Flexibase

65958363

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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)	3.71	7.58	-11	2	5	0	61	381.451	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	9.93	-46.73	3	5	1	63	382.459	9	↓ MOL2 SDF SMILES Flexibase

67131060

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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)	4.33	6.85	-9.28	3	5	0	70	373.884	8	↓ MOL2 SDF SMILES Flexibase

67445843

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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)	4.36	8.83	-9.9	3	5	0	70	395.547	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	10.21	-41.57	4	5	1	75	396.555	9	↓ MOL2 SDF SMILES Flexibase

67445844

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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)	4.36	9.12	-9.11	3	5	0	70	395.547	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	9.92	-44.57	4	5	1	75	396.555	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11669
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 = 11669 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11669&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": "11669"        

    });
</script>

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