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ZINC Item

Suppliers, Protomers, & Similar Substances

748

Analogs

5352943

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Popular Name: TERTATOLOL TERTATOLOL

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	18.2	0.54	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	18.2	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)	3.22	-2.92	-40.02	3	3	1	46	296.456	6	↓ MOL2 SDF SMILES Flexibase

10513870

Analogs

10513873

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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	-6.45	-11.28	2	5	0	74	323.443	3	↓ MOL2 SDF SMILES Flexibase

10513873

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10513870

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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	-6.42	-10.81	2	5	0	74	323.443	3	↓ MOL2 SDF SMILES Flexibase

10513924

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10513927

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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)	3.36	-3.43	-8.87	1	3	0	46	341.404	3	↓ MOL2 SDF SMILES Flexibase

10513927

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10513924

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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)	3.36	-3.39	-8.14	1	3	0	46	341.404	3	↓ MOL2 SDF SMILES Flexibase

10517970

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10517971

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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	-2.69	-9.68	1	3	0	46	359.394	3	↓ MOL2 SDF SMILES Flexibase

10517971

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10517970

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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	-2.68	-8.34	1	3	0	46	359.394	3	↓ MOL2 SDF SMILES Flexibase

10518203

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10518205

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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)	3.48	-2.67	-10.45	1	3	0	46	359.394	3	↓ MOL2 SDF SMILES Flexibase

10518205

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10518203

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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)	3.48	-2.65	-10.49	1	3	0	46	359.394	3	↓ MOL2 SDF SMILES Flexibase

33224243

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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)	3.65	7.72	-19.15	1	4	0	55	386.904	5	↓ MOL2 SDF SMILES Flexibase

33224244

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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)	3.65	7.74	-19.41	1	4	0	55	386.904	5	↓ MOL2 SDF SMILES Flexibase

33224271

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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)	2.16	7.23	-12.6	1	2	0	29	301.864	3	↓ MOL2 SDF SMILES Flexibase

33224272

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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)	2.16	7.27	-11.98	1	2	0	29	301.864	3	↓ MOL2 SDF SMILES Flexibase

33224273

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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)	2.16	7.23	-12.22	1	2	0	29	301.864	3	↓ MOL2 SDF SMILES Flexibase

33224274

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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)	2.16	7.22	-12.61	1	2	0	29	301.864	3	↓ MOL2 SDF SMILES Flexibase

45618721

Analogs

45618724
36660206
36660207
36660208

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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)	2.14	7.04	-8.35	1	2	0	29	267.781	2	↓ MOL2 SDF SMILES Flexibase

45618724

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45618721
36660206
36660207

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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)	2.14	7.04	-8.48	1	2	0	29	267.781	2	↓ MOL2 SDF SMILES Flexibase

62038199

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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)	3.59	9.74	-4.11	1	1	0	12	301.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	10.41	-45.29	2	1	1	17	302.438	4	↓ MOL2 SDF SMILES Flexibase

62038200

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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)	3.59	10.09	-5.52	1	1	0	12	301.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	11.04	-45.97	2	1	1	17	302.438	4	↓ MOL2 SDF SMILES Flexibase

62038201

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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)	3.59	10.34	-4.66	1	1	0	12	301.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	11.04	-46	2	1	1	17	302.438	4	↓ MOL2 SDF SMILES Flexibase

62038202

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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)	3.59	10.26	-5.16	1	1	0	12	301.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	10.42	-45.22	2	1	1	17	302.438	4	↓ MOL2 SDF SMILES Flexibase

20121373

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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	8.62	-47.66	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	7.49	-6.53	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

20121375

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	8.5	-46.09	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	7.32	-5.63	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

20121377

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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	8.59	-47.61	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	7.76	-6.8	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

20121378

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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	8.62	-47.91	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	7.79	-5.32	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

20123500

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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	8.69	-37.39	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	7.43	-6.42	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

20123501

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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	8.66	-36.9	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	7.51	-5.46	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

20123503

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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	8.62	-36.26	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	7.77	-5.99	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

20123505

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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	8.7	-37.16	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	7.87	-5.39	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

20124417

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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)	2.58	8.02	-53.29	2	3	1	35	300.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	6.65	-6.7	1	3	0	30	299.395	3	↓ MOL2 SDF SMILES Flexibase

20124418

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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)	2.58	8.33	-53.62	2	3	1	35	300.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	7.01	-8.47	1	3	0	30	299.395	3	↓ MOL2 SDF SMILES Flexibase

20124676

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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)	3.06	6.39	-12.09	2	3	0	41	298.411	3	↓ MOL2 SDF SMILES Flexibase

20124677

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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)	3.06	6.4	-12.06	2	3	0	41	298.411	3	↓ MOL2 SDF SMILES Flexibase

20124945

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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	4.88	-12.17	3	3	0	55	284.384	3	↓ MOL2 SDF SMILES Flexibase

20124946

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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	4.88	-12.12	3	3	0	55	284.384	3	↓ MOL2 SDF SMILES Flexibase

20125295

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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)	1.52	6.47	-54.7	3	3	1	46	279.429	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	5.16	-11.79	2	3	0	41	278.421	5	↓ MOL2 SDF SMILES Flexibase

20125296

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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)	1.52	6.46	-54.57	3	3	1	46	279.429	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	5.57	-11.68	2	3	0	41	278.421	5	↓ MOL2 SDF SMILES Flexibase

20125835

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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	9.02	-121.22	3	2	2	21	266.454	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	7.52	-35.41	2	2	1	16	265.446	4	↓ MOL2 SDF SMILES Flexibase

20125836

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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)	2.13	8.99	-118.88	3	2	2	21	266.454	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	8.53	-37.7	2	2	1	16	265.446	4	↓ MOL2 SDF SMILES Flexibase

20126250

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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)	3.65	10.95	-41.85	2	1	1	17	284.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	9.92	-4.49	1	1	0	12	283.44	3	↓ MOL2 SDF SMILES Flexibase

20126251

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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)	3.65	10.71	-39.9	2	1	1	17	284.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	9.55	-4.41	1	1	0	12	283.44	3	↓ MOL2 SDF SMILES Flexibase

20126252

Analogs

34973854
34973856
34992419
34992420
34992425

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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)	3.65	10.92	-41.88	2	1	1	17	284.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	10.2	-4.72	1	1	0	12	283.44	3	↓ MOL2 SDF SMILES Flexibase

20126253

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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)	3.65	10.9	-42.38	2	1	1	17	284.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	10.1	-3.52	1	1	0	12	283.44	3	↓ MOL2 SDF SMILES Flexibase

20126512

Analogs

37781730
37781731

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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)	3.74	8.76	-9.81	1	3	0	45	296.395	4	↓ MOL2 SDF SMILES Flexibase

20126513

Analogs

37781730
37781731

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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)	3.74	8.17	-11.15	1	3	0	45	296.395	4	↓ MOL2 SDF SMILES Flexibase

20127272

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)	1.32	7.91	-57.7	2	3	1	37	291.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	6.54	-11.66	1	3	0	32	290.432	4	↓ MOL2 SDF SMILES Flexibase

20127273

Analogs

37128013
37128018
37128019
37128020
37128021

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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)	1.32	8.2	-50.18	2	3	1	37	291.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	6.89	-9.91	1	3	0	32	290.432	4	↓ MOL2 SDF SMILES Flexibase

20127707

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)	2.02	8.59	-45.37	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	7.45	-6.77	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

20127708

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)	2.02	8.45	-43.42	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	7.28	-5.63	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

20127709

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)	2.02	8.52	-44.63	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	7.78	-6.57	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 486
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 = 486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=486&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": "486"        

    });
</script>

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