ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

4890507

Analogs

4890634
4891111
4891332

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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)	0.49	1.86	-6.86	1	3	0	41	188.23	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.49	2.68	-30.45	2	3	1	43	189.238	1	↓ MOL2 SDF SMILES Flexibase

4890521

Analogs

4891116
4891293
4891311
4891317
4891351

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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)	2.27	-3.73	-6.19	1	3	0	41	214.268	1	↓ MOL2 SDF SMILES Flexibase

4890623

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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)	2.43	3.27	-5.08	1	3	0	41	232.258	1	↓ MOL2 SDF SMILES Flexibase

4890626

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)	3.44	4.75	-4.77	1	3	0	41	260.312	1	↓ MOL2 SDF SMILES Flexibase

4890634

Analogs

4891332
4890507

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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)	0.65	1.93	-5.78	1	3	0	41	206.22	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.65	2.74	-33.64	2	3	1	43	207.228	1	↓ MOL2 SDF SMILES Flexibase

4890642

Analogs

4891317
6818734

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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)	3.96	-3.23	-4.45	1	3	0	41	276.767	1	↓ MOL2 SDF SMILES Flexibase

4890683

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)	2.91	-2.76	-7.36	1	3	0	41	246.285	1	↓ MOL2 SDF SMILES Flexibase

4890688

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)	2.41	-2.99	-5.57	1	3	0	41	232.258	1	↓ MOL2 SDF SMILES Flexibase

4890693

Analogs

6818743

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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)	4.01	-1.38	-6.76	1	3	0	41	302.393	2	↓ MOL2 SDF SMILES Flexibase

4891111

Analogs

4891332
4890507

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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)	1.30	2.48	-5.54	1	3	0	41	267.126	1	↓ MOL2 SDF SMILES Flexibase

4891116

Analogs

4891122
4891129
6818732
6818775
4890521

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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)	3.08	3.83	-4.8	1	3	0	41	293.164	1	↓ MOL2 SDF SMILES Flexibase

4891122

Analogs

4891116

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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	4.61	-4.95	1	3	0	41	307.191	1	↓ MOL2 SDF SMILES Flexibase

4891129

Analogs

4891116

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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)	4.09	5.31	-4.47	1	3	0	41	321.218	1	↓ MOL2 SDF SMILES Flexibase

4891133

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)	3.55	-4.01	-5.74	1	3	0	41	283.158	1	↓ MOL2 SDF SMILES Flexibase

4891139

Analogs

4891145
4891152

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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)	4.06	-3.78	-4.5	1	3	0	41	297.185	1	↓ MOL2 SDF SMILES Flexibase

4891145

Analogs

4891152
4891139

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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)	3.83	-3.32	-3.97	1	3	0	41	311.212	1	↓ MOL2 SDF SMILES Flexibase

4891152

Analogs

4891139
4891145

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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)	4.56	-3.35	-4.01	1	3	0	41	311.212	1	↓ MOL2 SDF SMILES Flexibase

67172361

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)	2.83	3.29	-6.39	1	4	0	51	258.321	2	↓ MOL2 SDF SMILES Flexibase

67172362

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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)	0.55	1.17	-6.95	1	4	0	51	218.256	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.55	2	-31.46	2	4	1	52	219.264	2	↓ MOL2 SDF SMILES Flexibase

67172377

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)	2.55	4.6	-6.15	1	3	0	41	242.322	1	↓ MOL2 SDF SMILES Flexibase

67172599

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)	2.75	5.3	-8.77	1	6	0	71	343.427	3	↓ MOL2 SDF SMILES Flexibase

67172600

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)	2.36	3.94	-11.12	1	7	0	80	359.426	4	↓ MOL2 SDF SMILES Flexibase

67240479

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)	2.20	4.18	-6.24	1	3	0	41	244.338	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	5	-30.59	2	3	1	43	245.346	2	↓ MOL2 SDF SMILES Flexibase

67240484

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)	4.48	6.31	-5.67	1	3	0	41	284.403	2	↓ MOL2 SDF SMILES Flexibase

67323885

Analogs

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Popular Name: ethyl ethyl

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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	9.84	-16.34	0	8	0	89	455.555	7	↓ MOL2 SDF SMILES Flexibase

67323888

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Popular Name: ethyl ethyl

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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	8.81	-18.61	0	8	0	89	455.555	7	↓ MOL2 SDF SMILES Flexibase

67323891

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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)	3.97	9.2	-16.51	0	5	0	53	381.52	3	↓ MOL2 SDF SMILES Flexibase

67323894

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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)	3.97	9.21	-16.05	0	5	0	53	381.52	3	↓ MOL2 SDF SMILES Flexibase

67323895

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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)	2.79	7.51	-16.07	1	6	0	71	379.46	5	↓ MOL2 SDF SMILES Flexibase

49553024

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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)	0.26	-3.97	-11.08	5	7	112	405.05	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	-4.43	-16.05	4	7	111	404.042	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	-6.43	-16.67	4	7	119	404.042	1	↓ MOL2 SDF SMILES Flexibase

49553025

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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)	0.26	-4.18	-11.75	5	7	112	405.05	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	-4.63	-16.4	4	7	111	404.042	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	-6.8	-12.17	4	7	119	404.042	1	↓ MOL2 SDF SMILES Flexibase

49567460

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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)	-0.67	-4.65	-11.83	5	7	112	326.154	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.49	-7.25	-15.5	4	7	119	325.146	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.67	-4.38	-35.06	6	7	114	327.162	1	↓ MOL2 SDF SMILES Flexibase

49567463

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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)	-0.67	-4.25	-13.47	5	7	112	326.154	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.49	-7.1	-12.45	4	7	119	325.146	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.67	-4.2	-30.81	6	7	114	327.162	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 249695
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 = 249695 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=249695&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": "249695"        

    });
</script>

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