ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

Analogs

135987
135989
135992
548099
548101

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Popular Name: Benzoclidine Benzoclidine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-2-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	2600	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7_RAT	Q05941	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat	2600	0.46	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)	2.76	8.72	-36.25	1	3	1	31	232.303	3	↓ MOL2 SDF SMILES Flexibase

219

Analogs

220
7998002
7998025

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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	6.44	-40.52	2	4	1	47	327.448	4	↓ MOL2 SDF SMILES Flexibase

220

Analogs

56607
156021
156023
389626
1317949

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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	-1.75	-41.23	2	4	1	46	327.448	4	↓ MOL2 SDF SMILES Flexibase

587

Analogs

1999426

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Popular Name: USAN) USAN)

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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)	3.27	-2.48	-39.17	4	5	1	68	350.87	5	↓ MOL2 SDF SMILES Flexibase

688

Analogs

402416
403582
896228
968238
1280206

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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	6.29	-42.02	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.72	-92.33	3	4	2	48	326.44	4	↓ MOL2 SDF SMILES Flexibase

848

Analogs

3961

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Popular Name: USAN) USAN)

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	415	0.43	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	415	0.43	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	415	0.43	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.60	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.58	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	753	0.41	Binding ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1510	0.39	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.60	Functional ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	166	0.45	Functional ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	260	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	415	0.43	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	415	0.43	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	415	0.43	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	0.7	0.61	Binding ≤ 1μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	0.42	0.63	Binding ≤ 1μM
5HT3A_MOUSE	P23979	Serotonin 3a (5-HT3a) Receptor, Mouse	1.32	0.59	Binding ≤ 1μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	0.42	0.63	Binding ≤ 1μM
5HT3B_MOUSE	Q9JHJ5	Serotonin 3b (5-HT3b) Receptor, Mouse	1.32	0.59	Binding ≤ 1μM
5HT4R_RAT	Q62758	Serotonin 4 (5-HT4) Receptor, Rat	158	0.45	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	415	0.43	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	415	0.43	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	415	0.43	Binding ≤ 10μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	0.7	0.61	Binding ≤ 10μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	0.42	0.63	Binding ≤ 10μM
5HT3A_MOUSE	P23979	Serotonin 3a (5-HT3a) Receptor, Mouse	1.32	0.59	Binding ≤ 10μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	0.42	0.63	Binding ≤ 10μM
5HT3B_MOUSE	Q9JHJ5	Serotonin 3b (5-HT3b) Receptor, Mouse	1.32	0.59	Binding ≤ 10μM
5HT4R_RAT	Q62758	Serotonin 4 (5-HT4) Receptor, Rat	158	0.45	Binding ≤ 10μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	0.6	0.61	Functional ≤ 10μM
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	260	0.44	Functional ≤ 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)	2.40	-2.24	-39.56	4	5	1	68	310.805	3	↓ MOL2 SDF SMILES Flexibase

752010

Analogs

4162390

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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)	5.65	13.28	-44.63	1	5	1	53	429.54	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.65	13.71	-92.45	2	5	2	54	430.548	7	↓ MOL2 SDF SMILES Flexibase

49628343

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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)	0.09	3.5	-44.48	3	5	1	67	286.355	2	↓ MOL2 SDF SMILES Flexibase

49628344

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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)	0.09	3.51	-44.67	3	5	1	67	286.355	2	↓ MOL2 SDF SMILES Flexibase

49629347

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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)	-0.47	4.21	-93.44	5	5	2	74	286.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.47	3.81	-42.26	4	5	1	72	285.371	2	↓ MOL2 SDF SMILES Flexibase

49629348

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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)	-0.47	4.21	-93.03	5	5	2	74	286.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.47	3.81	-42.45	4	5	1	72	285.371	2	↓ MOL2 SDF SMILES Flexibase

61700894

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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)	2.97	5.5	-35.53	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase

61700895

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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)	2.97	5.51	-35.51	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase

40232779

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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)	1.49	4.46	-41.11	3	4	1	54	291.396	2	↓ MOL2 SDF SMILES Flexibase

40232781

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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)	1.49	4.46	-41.09	3	4	1	54	291.396	2	↓ MOL2 SDF SMILES Flexibase

40232783

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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	5.23	-40.23	3	4	1	54	305.423	3	↓ MOL2 SDF SMILES Flexibase

40232785

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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	5.23	-40.27	3	4	1	54	305.423	3	↓ MOL2 SDF SMILES Flexibase

40234768

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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)	2.37	7.63	-112.22	4	3	2	35	275.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	7.29	-35.99	3	3	1	34	274.432	4	↓ MOL2 SDF SMILES Flexibase

40234770

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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)	2.37	7.24	-117.52	4	3	2	35	275.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	6.53	-39.17	3	3	1	34	274.432	4	↓ MOL2 SDF SMILES Flexibase

62029971

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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)	0.12	-0.02	-47.31	3	4	1	43	242.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	2.39	-35.39	3	4	1	43	242.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	2.4	-112.25	4	4	2	45	243.395	6	↓ MOL2 SDF SMILES Flexibase

62029973

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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)	0.12	-0.77	-42.47	3	4	1	43	242.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	2.34	-34.96	3	4	1	43	242.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	1.66	-108.26	4	4	2	45	243.395	6	↓ MOL2 SDF SMILES Flexibase

34560568

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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)	1.16	1.55	-33.05	3	4	1	58	235.307	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	2.3	-50.3	2	4	0	61	234.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	3.54	-66.1	3	4	1	62	235.307	2	↓ MOL2 SDF SMILES Flexibase

34560569

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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)	1.16	2.14	-33.94	3	4	1	58	235.307	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	2.62	-48.95	2	4	0	61	234.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	3.76	-65.37	3	4	1	62	235.307	2	↓ MOL2 SDF SMILES Flexibase

34560570

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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)	2.31	2.33	-32.01	3	4	1	58	314.203	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	3.11	-42.38	2	4	0	61	313.195	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	4.61	-52.38	3	4	1	62	314.203	2	↓ MOL2 SDF SMILES Flexibase

34560571

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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)	2.31	2.23	-33.19	3	4	1	58	314.203	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	2.79	-44.54	2	4	0	61	313.195	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	3.99	-54.72	3	4	1	62	314.203	2	↓ MOL2 SDF SMILES Flexibase

34560572

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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)	3.04	2.7	-33.63	3	4	1	58	393.099	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	4.68	-55.79	3	4	1	62	393.099	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	3.46	-41.62	2	4	0	61	392.091	2	↓ MOL2 SDF SMILES Flexibase

34560573

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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)	3.04	3.29	-34.3	3	4	1	58	393.099	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	4.88	-55.21	3	4	1	62	393.099	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	3.77	-40.69	2	4	0	61	392.091	2	↓ MOL2 SDF SMILES Flexibase

35018190

Analogs

35018191

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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)	1.28	6.67	-38.16	2	5	1	50	309.459	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	7.57	-103.27	3	5	2	54	310.467	5	↓ MOL2 SDF SMILES Flexibase

35018191

Analogs

35018190

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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)	1.28	6.58	-47.96	2	5	1	50	309.459	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	7.57	-110.77	3	5	2	54	310.467	5	↓ MOL2 SDF SMILES Flexibase

35368131

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44516297
44517692

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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)	2.71	7.99	-38.3	2	5	1	62	296.778	4	↓ MOL2 SDF SMILES Flexibase

35368132

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44516297
44517692

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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)	2.71	7.91	-40.44	2	5	1	62	296.778	4	↓ MOL2 SDF SMILES Flexibase

50664864

Analogs

34564040

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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)	3.21	8.78	-48.9	3	5	1	62	344.442	2	↓ MOL2 SDF SMILES Flexibase

62038339

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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)	3.05	8.19	-34.48	2	2	1	16	263.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.18	-109.01	3	2	2	21	264.388	4	↓ MOL2 SDF SMILES Flexibase

62038340

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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	8.52	-31.48	2	2	1	16	263.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.13	-106.33	3	2	2	21	264.388	4	↓ MOL2 SDF SMILES Flexibase

62038341

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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)	3.05	8.3	-32.98	2	2	1	16	263.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.14	-106.35	3	2	2	21	264.388	4	↓ MOL2 SDF SMILES Flexibase

62038342

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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)	3.05	8.26	-37.5	2	2	1	16	263.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.17	-108.96	3	2	2	21	264.388	4	↓ MOL2 SDF SMILES Flexibase

35625040

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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	9.45	-34.41	2	2	1	16	314.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.93	-110.2	3	2	2	21	315.288	4	↓ MOL2 SDF SMILES Flexibase

35625042

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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	9.62	-33.55	2	2	1	16	314.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	10.05	-111.93	3	2	2	21	315.288	4	↓ MOL2 SDF SMILES Flexibase

35625044

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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)	3.59	9.13	-36.18	2	2	1	16	314.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	10.04	-112.61	3	2	2	21	315.288	4	↓ MOL2 SDF SMILES Flexibase

35625046

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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)	3.59	9.57	-36.57	2	2	1	16	314.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.99	-109.46	3	2	2	21	315.288	4	↓ MOL2 SDF SMILES Flexibase

52019529

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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)	-0.17	3.5	-89.8	6	4	2	68	170.26	2	↓ MOL2 SDF SMILES Flexibase

52019531

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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)	-0.17	3.5	-89.79	6	4	2	68	170.26	2	↓ MOL2 SDF SMILES Flexibase

35628673

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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)	3.07	5.69	-33.11	3	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	6.32	-107.96	4	3	2	41	262.397	3	↓ MOL2 SDF SMILES Flexibase

35628674

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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)	3.07	5.41	-35.27	3	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	6.38	-112.18	4	3	2	41	262.397	3	↓ MOL2 SDF SMILES Flexibase

35628675

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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)	3.07	5.43	-38.56	3	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	6.36	-110.3	4	3	2	41	262.397	3	↓ MOL2 SDF SMILES Flexibase

35628676

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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)	3.07	5.51	-37.4	3	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	6.34	-111.52	4	3	2	41	262.397	3	↓ MOL2 SDF SMILES Flexibase

35634548

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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)	1.22	2.42	-44.96	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	-0.01	-9.69	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

35634549

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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)	1.22	2.38	-46.49	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	-0.04	-9.93	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

35634550

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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)	1.22	2.33	-43.92	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	-0.1	-9.88	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

35634551

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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)	1.22	2.29	-44.41	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	-0.14	-10.2	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68
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 = 68 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68&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": "68"        

    });
</script>

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