ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

751

Analogs

44568
1558151
3875392
3875393
5369729

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VMAT2-1-E	Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VMAT2_RAT	Q01827	Synaptic Vesicular Amine Transporter, Rat	4.47	0.51	Binding ≤ 1μM
VMAT2_RAT	Q01827	Synaptic Vesicular Amine Transporter, Rat	4.47	0.51	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)	2.86	2.32	-50.38	1	4	1	39	318.437	4	↓ MOL2 SDF SMILES Flexibase

44018229

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Popular Name: dimethyl dimethyl

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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)	2.12	9.56	-19.42	0	13	0	168	526.502	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	11.47	-48.12	1	13	1	169	527.51	8	↓ MOL2 SDF SMILES Flexibase

44242691

Analogs

44456390
4866524

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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)	-1.69	3.58	-17.13	0	6	0	75	238.243	2	↓ MOL2 SDF SMILES Flexibase

44243255

Analogs

19506286

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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)	0.71	2.41	-10.69	0	5	0	67	319.18	2	↓ MOL2 SDF SMILES Flexibase

50445820

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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)	-0.84	6.76	-32.63	0	8	0	105	279.252	3	↓ MOL2 SDF SMILES Flexibase

40235335

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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)	1.76	8.36	-12.57	0	4	0	41	274.364	4	↓ MOL2 SDF SMILES Flexibase

44994732

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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)	-0.13	3.88	-50.71	1	5	1	60	210.257	2	↓ MOL2 SDF SMILES Flexibase

44994734

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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)	-0.13	3.53	-50.49	1	5	1	60	210.257	2	↓ MOL2 SDF SMILES Flexibase

44994740

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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)	0.73	5.82	-50.84	1	4	1	48	209.269	2	↓ MOL2 SDF SMILES Flexibase

44994742

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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)	0.73	5.89	-51.58	1	4	1	48	209.269	2	↓ MOL2 SDF SMILES Flexibase

44994746

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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)	2.66	9.05	-43.8	1	2	1	22	224.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	7.19	-3.8	0	2	0	20	223.36	3	↓ MOL2 SDF SMILES Flexibase

44994750

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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)	3.14	9.68	-44.12	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	7.78	-3.54	0	2	0	20	237.387	3	↓ MOL2 SDF SMILES Flexibase

44994752

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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)	3.14	9.69	-44.07	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	7.83	-3.61	0	2	0	20	237.387	3	↓ MOL2 SDF SMILES Flexibase

44994897

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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)	-0.28	3.38	-46.11	1	5	1	60	210.257	2	↓ MOL2 SDF SMILES Flexibase

44994899

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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)	-0.28	3.73	-46.13	1	5	1	60	210.257	2	↓ MOL2 SDF SMILES Flexibase

44994971

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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)	0.59	5.74	-47.07	1	4	1	48	209.269	2	↓ MOL2 SDF SMILES Flexibase

62032526

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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)	-0.48	4.76	-49.03	1	5	1	51	243.327	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	2.49	-12.33	0	5	0	50	242.319	6	↓ MOL2 SDF SMILES Flexibase

44994974

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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)	0.59	5.67	-47.17	1	4	1	48	209.269	2	↓ MOL2 SDF SMILES Flexibase

44995050

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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)	2.99	9.54	-41.08	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.69	-3.75	0	2	0	20	237.387	3	↓ MOL2 SDF SMILES Flexibase

44995052

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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)	2.99	8.84	-42.64	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.7	-3.73	0	2	0	20	237.387	3	↓ MOL2 SDF SMILES Flexibase

52815733

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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)	0.01	4.32	-10.61	0	4	0	46	177.207	1	↓ MOL2 SDF SMILES Flexibase

20130432

Analogs

32195815
19723253

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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)	2.87	9.51	-29.2	1	3	1	25	281.464	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	7.64	-3.65	0	3	0	24	280.456	2	↓ MOL2 SDF SMILES Flexibase

71510263

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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)	1.34	5.94	-47.55	2	2	1	34	208.256	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	4.62	-4.49	1	2	0	29	207.248	2	↓ MOL2 SDF SMILES Flexibase

71510264

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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)	1.34	5.87	-49.4	2	2	1	34	208.256	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	4.53	-6.69	1	2	0	29	207.248	2	↓ MOL2 SDF SMILES Flexibase

52856487

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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)	1.97	7.57	-9.67	0	3	0	44	234.686	1	↓ MOL2 SDF SMILES Flexibase

52885952

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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)	-0.98	4.12	-20.2	0	6	0	61	239.275	2	↓ MOL2 SDF SMILES Flexibase

71544628

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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)	-0.05	4.23	-44.65	0	7	-1	91	285.283	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.51	5.4	-11.35	1	7	0	88	286.291	2	↓ MOL2 SDF SMILES Flexibase

71551910

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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)	0.81	8.07	-13.14	0	5	0	55	285.347	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	8.53	-35.76	1	5	1	56	286.355	2	↓ MOL2 SDF SMILES Flexibase

71552050

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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)	0.01	6.87	-14.07	0	5	0	55	257.293	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	7.32	-38.03	1	5	1	56	258.301	1	↓ MOL2 SDF SMILES Flexibase

71552353

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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)	0.64	7.18	-20.63	0	5	0	55	257.293	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	7.47	-38.2	1	5	1	56	258.301	2	↓ MOL2 SDF SMILES Flexibase

71552439

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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)	1.04	7.84	-20.65	0	5	0	55	271.32	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	8.13	-37.5	1	5	1	56	272.328	2	↓ MOL2 SDF SMILES Flexibase

71552615

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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)	-0.82	1.92	-25.33	0	5	0	72	247.316	4	↓ MOL2 SDF SMILES Flexibase

71552703

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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)	0.30	5.59	-13.02	0	3	0	37	215.318	4	↓ MOL2 SDF SMILES Flexibase

71552790

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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)	-0.72	2.14	-26.85	0	5	0	72	245.3	4	↓ MOL2 SDF SMILES Flexibase

71552822

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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)	0.41	5.52	-12.3	0	3	0	37	213.302	4	↓ MOL2 SDF SMILES Flexibase

71552984

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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)	-0.36	2.73	-25.57	0	5	0	72	259.327	4	↓ MOL2 SDF SMILES Flexibase

71552985

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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)	-0.36	3.03	-24.85	0	5	0	72	259.327	4	↓ MOL2 SDF SMILES Flexibase

71553620

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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)	0.14	5.96	-14.72	0	5	0	59	248.282	4	↓ MOL2 SDF SMILES Flexibase

71553716

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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	7.57	-9.3	0	3	0	37	259.349	3	↓ MOL2 SDF SMILES Flexibase

71553817

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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)	-0.50	6.98	-66.86	1	5	1	66	264.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.50	4.74	-14.95	0	5	0	64	263.341	3	↓ MOL2 SDF SMILES Flexibase

71553818

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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)	-0.50	6.97	-61.37	1	5	1	66	264.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.50	4.73	-15.11	0	5	0	64	263.341	3	↓ MOL2 SDF SMILES Flexibase

71553908

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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)	-0.15	3.83	-10.64	0	5	0	59	254.311	1	↓ MOL2 SDF SMILES Flexibase

71553996

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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)	-0.21	2.09	-10.24	1	5	0	70	240.284	1	↓ MOL2 SDF SMILES Flexibase

71565754

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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)	-1.25	4.14	-18.24	1	6	0	79	261.281	2	↓ MOL2 SDF SMILES Flexibase

52944740

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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)	1.69	7.08	-12.42	0	3	0	37	251.713	2	↓ MOL2 SDF SMILES Flexibase

53300068

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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)	2.52	6.64	-5.43	0	2	0	20	231.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	8.84	-43.7	1	2	1	22	232.347	2	↓ MOL2 SDF SMILES Flexibase

11797933

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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)	-1.19	1.32	-40.71	1	4	0	62	199.25	3	↓ MOL2 SDF SMILES Flexibase

11797935

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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)	-1.19	1.51	-39.36	1	4	0	62	199.25	3	↓ MOL2 SDF SMILES Flexibase

11798009

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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)	2.56	2.15	-78.92	1	5	0	75	293.363	3	↓ MOL2 SDF SMILES Flexibase

11798010

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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)	2.56	2.59	-56.11	1	5	0	75	293.363	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 492
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 = 492 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=492&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": "492"        

    });
</script>

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