ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

407

Analogs

3201958
3830969
3830970
3830971
9302317

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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)	2.77	4.31	-38.26	4	4	1	66	302.394	7	↓ MOL2 SDF SMILES Flexibase

692

Analogs

1842961
1842963
1842981

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Popular Name: INN INN

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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)	4.24	0.91	-34.16	2	2	1	25	270.396	7	↓ MOL2 SDF SMILES Flexibase

52816198

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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)	3.26	8.25	-39.64	2	3	1	34	286.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	5.82	-6.54	1	3	0	33	285.387	7	↓ MOL2 SDF SMILES Flexibase

52816199

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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)	3.26	8.18	-39.76	2	3	1	34	286.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	5.84	-6.97	1	3	0	33	285.387	7	↓ MOL2 SDF SMILES Flexibase

52816294

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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)	3.24	8.33	-40.13	2	3	1	34	286.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.9	-6.14	1	3	0	33	285.387	7	↓ MOL2 SDF SMILES Flexibase

52816295

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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)	3.24	8.26	-40.17	2	3	1	34	286.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.92	-6.51	1	3	0	33	285.387	7	↓ MOL2 SDF SMILES Flexibase

52816422

Analogs

32139998
32139999

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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)	3.29	8.48	-38.9	2	3	1	34	286.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.14	-5.6	1	3	0	33	285.387	7	↓ MOL2 SDF SMILES Flexibase

52816423

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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)	3.29	8.18	-39.65	2	3	1	34	286.395	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	5.84	-6.76	1	3	0	33	285.387	7	↓ MOL2 SDF SMILES Flexibase

36126812

Analogs

42894891
44676621
44676622
44676623
44676624

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	32	0.55	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	45	0.54	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	32	0.55	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	32	0.55	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	45	0.54	Binding ≤ 10μM

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)	3.91	9.27	-36.9	2	2	1	26	256.369	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	8.04	-4.35	1	2	0	21	255.361	7	↓ MOL2 SDF SMILES Flexibase

53674140

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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	6.18	-47.15	3	3	1	46	292.786	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	4.83	-5.71	2	3	0	41	291.778	7	↓ MOL2 SDF SMILES Flexibase

53674143

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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	6.11	-47.05	3	3	1	46	292.786	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	4.71	-5.97	2	3	0	41	291.778	7	↓ MOL2 SDF SMILES Flexibase

55023974

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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	5.62	-55.46	3	5	1	74	353.439	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	3.29	-12.27	2	5	0	73	352.431	8	↓ MOL2 SDF SMILES Flexibase

55482915

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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	5.73	-41.59	3	3	1	46	276.331	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	4.38	-6.8	2	3	0	41	275.323	7	↓ MOL2 SDF SMILES Flexibase

55482917

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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	5.68	-42.29	3	3	1	46	276.331	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	4.28	-7.26	2	3	0	41	275.323	7	↓ MOL2 SDF SMILES Flexibase

66143287

Analogs

42894891
42895132
42895135

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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	9.95	-36.82	2	2	1	26	270.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	8.93	-3.49	1	2	0	21	269.388	7	↓ MOL2 SDF SMILES Flexibase

66143289

Analogs

42894891
42895132
42895135

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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	9.94	-37.98	2	2	1	26	270.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	8.77	-4.04	1	2	0	21	269.388	7	↓ MOL2 SDF SMILES Flexibase

66143290

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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)	4.31	10.02	-37.52	2	2	1	26	270.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	9.01	-3.48	1	2	0	21	269.388	7	↓ MOL2 SDF SMILES Flexibase

66143293

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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)	4.31	10.01	-38.31	2	2	1	26	270.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	8.85	-3.96	1	2	0	21	269.388	7	↓ MOL2 SDF SMILES Flexibase

66143299

Analogs

42894891
42895132
42895135

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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)	4.83	10.72	-36.72	2	2	1	26	284.423	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.83	9.7	-3.28	1	2	0	21	283.415	8	↓ MOL2 SDF SMILES Flexibase

66143300

Analogs

42894891
42895132
42895135

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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)	4.83	10.71	-37.89	2	2	1	26	284.423	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.83	9.54	-3.83	1	2	0	21	283.415	8	↓ MOL2 SDF SMILES Flexibase

66143302

Analogs

42895792

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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)	4.74	10.51	-36.79	2	2	1	26	284.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	9.49	-3.77	1	2	0	21	283.415	7	↓ MOL2 SDF SMILES Flexibase

66143304

Analogs

42895792

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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)	4.74	10.51	-37.95	2	2	1	26	284.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	9.33	-4.29	1	2	0	21	283.415	7	↓ MOL2 SDF SMILES Flexibase

66143310

Analogs

42895792

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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)	4.80	10.71	-36.85	2	2	1	26	284.423	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	9.7	-3.42	1	2	0	21	283.415	8	↓ MOL2 SDF SMILES Flexibase

66143312

Analogs

42895792

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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)	4.80	10.72	-37.96	2	2	1	26	284.423	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	9.54	-3.97	1	2	0	21	283.415	8	↓ MOL2 SDF SMILES Flexibase

66165941

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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)	4.76	10.57	-49.12	2	4	1	44	358.502	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.35	-7.55	1	4	0	40	357.494	9	↓ MOL2 SDF SMILES Flexibase

66165943

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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)	4.76	10.56	-49.15	2	4	1	44	358.502	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.35	-8.19	1	4	0	40	357.494	9	↓ MOL2 SDF SMILES Flexibase

66165946

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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)	4.45	8.5	-49.36	3	4	1	55	344.475	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.45	7.28	-7.15	2	4	0	51	343.467	8	↓ MOL2 SDF SMILES Flexibase

66165949

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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)	4.45	8.49	-49.53	3	4	1	55	344.475	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.45	7.28	-7.75	2	4	0	51	343.467	8	↓ MOL2 SDF SMILES Flexibase

66166916

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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)	4.68	8.34	-52.36	3	4	1	55	364.893	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.68	7.12	-6.64	2	4	0	51	363.885	8	↓ MOL2 SDF SMILES Flexibase

66166917

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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)	4.68	8.34	-52.34	3	4	1	55	364.893	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.68	7.12	-7.4	2	4	0	51	363.885	8	↓ MOL2 SDF SMILES Flexibase

66166918

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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)	4.99	10.41	-52.1	2	4	1	44	378.92	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.99	9.19	-7.04	1	4	0	40	377.912	9	↓ MOL2 SDF SMILES Flexibase

66166919

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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)	4.99	10.41	-51.94	2	4	1	44	378.92	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.99	9.18	-7.81	1	4	0	40	377.912	9	↓ MOL2 SDF SMILES Flexibase

66166920

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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)	5.12	10.5	-52.11	2	4	1	44	423.371	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	9.29	-7.07	1	4	0	40	422.363	9	↓ MOL2 SDF SMILES Flexibase

66166921

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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)	5.12	10.51	-52.04	2	4	1	44	423.371	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	9.29	-7.68	1	4	0	40	422.363	9	↓ MOL2 SDF SMILES Flexibase

66166922

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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)	4.82	8.43	-52.44	3	4	1	55	409.344	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	7.22	-6.67	2	4	0	51	408.336	8	↓ MOL2 SDF SMILES Flexibase

66166923

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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)	4.82	8.44	-52.42	3	4	1	55	409.344	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	7.22	-7.34	2	4	0	51	408.336	8	↓ MOL2 SDF SMILES Flexibase

66166924

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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)	4.82	8.44	-51.28	3	4	1	55	409.344	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	7.23	-6.58	2	4	0	51	408.336	8	↓ MOL2 SDF SMILES Flexibase

66166925

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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)	4.82	8.45	-51	3	4	1	55	409.344	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	7.23	-7.17	2	4	0	51	408.336	8	↓ MOL2 SDF SMILES Flexibase

66166933

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3790

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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)	4.45	8.7	-49.32	3	4	1	55	344.475	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.45	7.47	-7.05	2	4	0	51	343.467	8	↓ MOL2 SDF SMILES Flexibase

66166934

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3790

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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)	4.45	8.69	-49.33	3	4	1	55	344.475	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.45	7.46	-7.63	2	4	0	51	343.467	8	↓ MOL2 SDF SMILES Flexibase

66166935

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3790

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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)	4.76	10.77	-49.11	2	4	1	44	358.502	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.54	-7.41	1	4	0	40	357.494	9	↓ MOL2 SDF SMILES Flexibase

66166936

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3790

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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)	4.76	10.76	-49.01	2	4	1	44	358.502	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.53	-8.09	1	4	0	40	357.494	9	↓ MOL2 SDF SMILES Flexibase

66166937

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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)	3.76	8.22	-57.55	3	5	1	79	355.458	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	7.02	-9.06	2	5	0	75	354.45	8	↓ MOL2 SDF SMILES Flexibase

66166938

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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)	3.76	8.22	-57.54	3	5	1	79	355.458	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	7.01	-9.84	2	5	0	75	354.45	8	↓ MOL2 SDF SMILES Flexibase

66167046

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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)	3.76	8.23	-56.34	3	5	1	79	355.458	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	7.03	-9.05	2	5	0	75	354.45	8	↓ MOL2 SDF SMILES Flexibase

66167047

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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)	3.76	8.23	-56.08	3	5	1	79	355.458	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	7.02	-9.69	2	5	0	75	354.45	8	↓ MOL2 SDF SMILES Flexibase

41513232

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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)	2.88	7.9	-49.94	2	4	1	44	302.394	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	6.51	-8.89	1	4	0	40	301.386	9	↓ MOL2 SDF SMILES Flexibase

41582124

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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	8.68	-45.84	2	3	1	35	286.395	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	7.34	-5.51	1	3	0	30	285.387	8	↓ MOL2 SDF SMILES Flexibase

41626055

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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	8.06	-50.25	2	3	1	35	290.358	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	6.72	-5.84	1	3	0	30	289.35	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 292
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 = 292 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=292&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": "292"        

    });
</script>

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