ZINC 12

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ZINC Item

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20128711

Analogs

35766401
19883331
19883335
19883337

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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)	2.71	8.21	-103.9	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.93	-38.06	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

53498766

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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)	3.50	6.73	-39.59	2	2	1	20	279.37	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.96	-111.26	3	2	2	21	280.378	6	↓ MOL2 SDF SMILES Flexibase

53498767

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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)	3.50	6.73	-39.72	2	2	1	20	279.37	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.97	-111.36	3	2	2	21	280.378	6	↓ MOL2 SDF SMILES Flexibase

53499002

Analogs

20593540
20593541

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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	9.2	-102.17	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	7.68	-36.87	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53499003

Analogs

20593540
20593541

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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	9.21	-102.18	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	7.07	-36.82	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53499109

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)	1.44	4.9	-38.89	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	7.13	-106.54	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

53499174

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)	2.22	6.89	-81.73	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	9.14	-181.01	4	3	3	25	256.458	6	↓ MOL2 SDF SMILES Flexibase

53499187

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)	3.45	9.37	-103.78	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	7.13	-36.54	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53499188

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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	9.37	-103.83	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	7.13	-36.53	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53499328

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)	3.28	8.76	-102.45	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	6.63	-36.52	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53499329

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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)	3.28	9.05	-101.84	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	6.95	-36.56	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53499338

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)	3.28	9.22	-102.14	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	7.1	-36.51	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53499339

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)	3.28	8.89	-102.73	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	6.76	-36.41	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53499343

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)	4.27	10.15	-105.83	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	7.88	-36.56	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

53499348

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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)	4.19	10.15	-104.15	3	2	2	21	254.462	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	7.91	-36.51	2	2	1	20	253.454	7	↓ MOL2 SDF SMILES Flexibase

53499408

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)	1.82	5.87	-38.75	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	8.09	-106.63	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

53499595

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)	2.60	10.08	-173.3	4	3	3	25	270.485	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	7.85	-80.36	3	3	2	24	269.477	7	↓ MOL2 SDF SMILES Flexibase

53499953

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)	3.63	9.39	-103.88	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	7.16	-36.59	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53499981

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)	3.05	6.63	-38.7	2	3	1	29	269.453	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	8.87	-106.07	3	3	2	30	270.461	8	↓ MOL2 SDF SMILES Flexibase

53499982

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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)	3.05	6.63	-38.68	2	3	1	29	269.453	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	8.87	-106.06	3	3	2	30	270.461	8	↓ MOL2 SDF SMILES Flexibase

53499991

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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	5.84	-38.83	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	8.08	-105.9	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

53499992

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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	5.84	-38.78	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	8.08	-105.82	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

54823661

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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)	2.69	7.79	-33.01	2	3	1	40	250.41	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.97	-102.95	3	3	2	45	251.418	5	↓ MOL2 SDF SMILES Flexibase

54823662

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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)	2.69	7.79	-33.02	2	3	1	40	250.41	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.97	-102.92	3	3	2	45	251.418	5	↓ MOL2 SDF SMILES Flexibase

62958815

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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)	3.69	9.48	-105.3	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	7.24	-36.55	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

62958894

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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	9.95	-106.38	3	2	2	21	268.489	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	7.71	-36.51	2	2	1	20	267.481	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25498
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 = 25498 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25498&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": "25498"        

    });
</script>

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