ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12402877

Analogs

9782405

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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)	1.99	7.33	-10.61	2	8	0	94	408.256	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.75	-37.95	3	8	1	95	409.264	5	↓ MOL2 SDF SMILES Flexibase

12402878

Analogs

4818512

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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)	4.08	12.19	-10.45	1	7	0	74	420.311	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	12.61	-41.34	2	7	1	75	421.319	6	↓ MOL2 SDF SMILES Flexibase

12402879

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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)	1.86	7.23	-10.7	2	8	0	94	363.805	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	7.65	-38.1	3	8	1	95	364.813	5	↓ MOL2 SDF SMILES Flexibase

13281375

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)	2.01	7.33	-11.97	2	8	0	94	408.256	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	7.76	-40.87	3	8	1	95	409.264	5	↓ MOL2 SDF SMILES Flexibase

13281898

Analogs

634527
4225863

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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)	2.08	7.3	-12.37	1	8	0	85	377.832	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	7.72	-37.96	2	8	1	87	378.84	5	↓ MOL2 SDF SMILES Flexibase

13282206

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)	1.96	9.19	-10.1	1	8	0	83	361.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	9.61	-38.76	2	8	1	84	362.385	6	↓ MOL2 SDF SMILES Flexibase

13282207

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)	3.67	12.14	-10.2	1	7	0	74	355.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.56	-39.05	2	7	1	75	356.45	6	↓ MOL2 SDF SMILES Flexibase

13282208

Analogs

12406720

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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)	2.25	9.92	-12.09	1	8	0	83	375.404	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	10.35	-44.57	2	8	1	84	376.412	7	↓ MOL2 SDF SMILES Flexibase

13282209

Analogs

625909

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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)	4.03	12.12	-7.47	1	7	0	74	420.311	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	12.58	-32.52	2	7	1	75	421.319	6	↓ MOL2 SDF SMILES Flexibase

13282210

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)	2.13	7.96	-10.7	2	8	0	94	377.832	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	8.38	-41.08	3	8	1	95	378.84	6	↓ MOL2 SDF SMILES Flexibase

13282211

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)	1.61	7.53	-11.14	2	8	0	94	361.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	7.94	-41.72	3	8	1	95	362.385	6	↓ MOL2 SDF SMILES Flexibase

13282213

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)	1.96	7.28	-9.73	2	8	0	94	408.256	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	7.71	-33.03	3	8	1	95	409.264	5	↓ MOL2 SDF SMILES Flexibase

13425473

Analogs

4094899

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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)	3.70	12.24	-10.43	1	7	0	74	355.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	12.66	-38.63	2	7	1	75	356.45	6	↓ MOL2 SDF SMILES Flexibase

13425475

Analogs

4094899

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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)	2.13	9.28	-10.41	2	7	0	85	327.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	9.71	-38.87	3	7	1	86	328.396	5	↓ MOL2 SDF SMILES Flexibase

13426449

Analogs

380578
12647529

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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)	3.11	11.22	-7.51	1	7	0	74	359.817	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	11.64	-32.39	2	7	1	75	360.825	5	↓ MOL2 SDF SMILES Flexibase

58304836

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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)	2.45	9.62	-13.35	0	7	0	71	328.372	4	↓ MOL2 SDF SMILES Flexibase

540668

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)	1.56	8.09	-11.85	0	7	0	71	314.345	4	↓ MOL2 SDF SMILES Flexibase

540712

Analogs

380583

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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	9.7	-8.93	0	6	0	62	330.413	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	10.16	-35.9	1	6	1	63	331.421	3	↓ MOL2 SDF SMILES Flexibase

1786109

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)	1.83	-4.31	-9.19	2	7	0	92	380.857	6	↓ MOL2 SDF SMILES Flexibase

1789731

Analogs

4095254

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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)	3.44	0.83	-11.1	1	7	0	73	359.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	1.04	-42.19	2	7	1	75	360.413	6	↓ MOL2 SDF SMILES Flexibase

2574761

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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)	2.26	1.22	-11.23	0	6	0	61	318.764	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	1.47	-50.95	1	6	1	63	319.772	4	↓ MOL2 SDF SMILES Flexibase

4550416

Analogs

12436662
13152417
4285155

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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)	2.44	-0.4	-11.74	2	8	0	97	354.414	5	↓ MOL2 SDF SMILES Flexibase

4550936

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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)	3.22	-1.38	-7.58	0	7	0	71	393.241	4	↓ MOL2 SDF SMILES Flexibase

69770952

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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)	1.68	8.95	-10.92	0	9	0	108	333.279	3	↓ MOL2 SDF SMILES Flexibase

49542475

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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)	2.26	8.07	-10.61	2	8	0	94	422.283	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101510
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 = 101510 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101510&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": "101510"        

    });
</script>

ZINC 12

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