ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53344812

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)	1.60	5.52	-87.3	3	3	2	24	227.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	3.24	-36.8	2	3	1	23	226.388	6	↓ MOL2 SDF SMILES Flexibase

53344813

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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)	1.60	5.62	-87.01	3	3	2	24	227.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	3.33	-36.54	2	3	1	23	226.388	6	↓ MOL2 SDF SMILES Flexibase

53375253

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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)	2.15	3.78	-38.95	2	3	1	23	280.358	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	6.04	-119.12	3	3	2	24	281.366	7	↓ MOL2 SDF SMILES Flexibase

53375256

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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)	2.15	3.87	-38.6	2	3	1	23	280.358	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	6.14	-118.69	3	3	2	24	281.366	7	↓ MOL2 SDF SMILES Flexibase

53375293

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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)	1.46	3.48	-40.6	2	3	1	23	266.331	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	5.73	-120.13	3	3	2	24	267.339	7	↓ MOL2 SDF SMILES Flexibase

53382817

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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)	1.89	6.03	-86.59	3	3	2	24	241.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	3.81	-36.67	2	3	1	23	240.415	6	↓ MOL2 SDF SMILES Flexibase

53382819

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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)	1.89	6.13	-86.3	3	3	2	24	241.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	3.92	-36.37	2	3	1	23	240.415	6	↓ MOL2 SDF SMILES Flexibase

53442565

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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)	2.40	6.25	-86.17	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.11	-36.3	2	3	1	23	254.442	6	↓ MOL2 SDF SMILES Flexibase

53442569

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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)	2.40	6.34	-85.9	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.22	-36.06	2	3	1	23	254.442	6	↓ MOL2 SDF SMILES Flexibase

55075064

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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	6.6	-87.23	3	3	2	24	255.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	4.69	-36.17	2	3	1	23	254.442	7	↓ MOL2 SDF SMILES Flexibase

55075066

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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	6.62	-87.06	3	3	2	24	255.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	4.7	-36.23	2	3	1	23	254.442	7	↓ MOL2 SDF SMILES Flexibase

55075068

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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	6.71	-86.75	3	3	2	24	255.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	4.8	-35.93	2	3	1	23	254.442	7	↓ MOL2 SDF SMILES Flexibase

55075072

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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	6.71	-86.8	3	3	2	24	255.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	4.83	-35.94	2	3	1	23	254.442	7	↓ MOL2 SDF SMILES Flexibase

55075117

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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)	1.75	6.31	-88.41	3	3	2	24	241.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.39	-37.9	2	3	1	23	240.415	7	↓ MOL2 SDF SMILES Flexibase

55075119

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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)	1.75	6.32	-88.25	3	3	2	24	241.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.4	-37.89	2	3	1	23	240.415	7	↓ MOL2 SDF SMILES Flexibase

55075749

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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)	2.34	6.95	-88.86	3	3	2	24	255.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	4.98	-36.48	2	3	1	23	254.442	7	↓ MOL2 SDF SMILES Flexibase

55075753

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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)	2.34	7.04	-88.56	3	3	2	24	255.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	5.07	-36.19	2	3	1	23	254.442	7	↓ MOL2 SDF SMILES Flexibase

55075795

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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)	1.66	6.65	-90	3	3	2	24	241.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.67	-38.19	2	3	1	23	240.415	7	↓ MOL2 SDF SMILES Flexibase

40770112

Analogs

40770114
40770116
40770118
40770228
40770230

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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)	2.33	7.27	-98.49	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	5.88	-113.71	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.9	-35.04	2	3	1	23	254.442	6	↓ MOL2 SDF SMILES Flexibase

40770114

Analogs

40770116
40770118
40770228
40770230
40770232

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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)	2.33	7.22	-92.33	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	6.77	-107.74	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.83	-34.04	2	3	1	23	254.442	6	↓ MOL2 SDF SMILES Flexibase

40770116

Analogs

40770118
40770228
40770230
40770232
40770234

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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)	2.33	7.32	-99.8	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	5.9	-114.11	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.94	-34.45	2	3	1	23	254.442	6	↓ MOL2 SDF SMILES Flexibase

40770118

Analogs

40770228
40770230
40770232
40770234
40770112

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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)	2.33	7.16	-91.92	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	6.9	-106.64	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.78	-34.08	2	3	1	23	254.442	6	↓ MOL2 SDF SMILES Flexibase

40770228

Analogs

40770230
40770232
40770234
40770112
40770114

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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)	2.28	7.53	-90.93	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.62	-113.74	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	5.56	-33.23	2	3	1	23	268.469	6	↓ MOL2 SDF SMILES Flexibase

40770230

Analogs

40770232
40770234
40770112
40770114
40770116

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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)	2.28	7.59	-91.09	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.52	-107.65	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	5.71	-33.09	2	3	1	23	268.469	6	↓ MOL2 SDF SMILES Flexibase

40770232

Analogs

40770234
40770112
40770114
40770116
40770118

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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)	2.28	7.67	-90.94	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.76	-113.73	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	5.66	-32.94	2	3	1	23	268.469	6	↓ MOL2 SDF SMILES Flexibase

40770234

Analogs

40770112
40770114
40770116
40770118
40770228

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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)	2.28	7.48	-90.94	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.68	-106.99	3	3	2	24	269.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	5.77	-33.72	2	3	1	23	268.469	6	↓ MOL2 SDF SMILES Flexibase

40770256

Analogs

40770258
52371225
52371226
52371233
52371234

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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)	1.65	6.62	-91.98	3	3	2	24	241.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	5.9	-116.18	3	3	2	24	241.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.63	-36.68	2	3	1	23	240.415	6	↓ MOL2 SDF SMILES Flexibase

40770258

Analogs

52371225
52371226
52371233
52371234
40770256

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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)	1.65	6.46	-92.57	3	3	2	24	241.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	6.56	-110.27	3	3	2	24	241.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.55	-36.06	2	3	1	23	240.415	6	↓ MOL2 SDF SMILES Flexibase

42463227

Analogs

44472330
44472333
44472336
44472339
36883845

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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)	1.72	5.95	-87.5	3	3	2	24	241.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	3.81	-38.01	2	3	1	23	240.415	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 48019
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 = 48019 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48019&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": "48019"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations