ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

707

Analogs

119967
155356
525571
1069133
3881689

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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)	1.31	7.84	-13.76	0	3	0	43	246.306	0	↓ MOL2 SDF SMILES Flexibase

744

Analogs

5735877
5752142
5752192
13572721
13572724

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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	-0.75	-14.14	1	5	0	72	306.358	0	↓ MOL2 SDF SMILES Flexibase

826

Analogs

2003682
2003683
2003684

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Popular Name: Valofane (INN) Valofane (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)	-1.03	-1.13	-28.43	3	6	0	98	226.232	3	↓ MOL2 SDF SMILES Flexibase

863

Analogs

57495
3871366
3871367
11616549

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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)	-2.95	2.6	-13.88	0	8	0	105	258.182	4	↓ MOL2 SDF SMILES Flexibase

5561897

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)	0.82	-1.24	-18.28	2	7	0	93	320.345	6	↓ MOL2 SDF SMILES Flexibase

5561901

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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	-1.17	-18.55	2	7	0	93	320.345	6	↓ MOL2 SDF SMILES Flexibase

5562344

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)	1.58	8.68	-17.46	0	6	0	70	306.705	4	↓ MOL2 SDF SMILES Flexibase

5778458

Analogs

5778462

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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)	1.39	2.74	-14.77	0	5	0	61	262.261	5	↓ MOL2 SDF SMILES Flexibase

5778462

Analogs

5778458

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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)	1.39	2.81	-15.17	0	5	0	61	262.261	5	↓ MOL2 SDF SMILES Flexibase

6051296

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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)	0.43	4.01	-23.63	3	5	0	81	244.316	5	↓ MOL2 SDF SMILES Flexibase

6728519

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)	-0.16	0.38	-30.5	1	7	0	80	390.411	5	↓ MOL2 SDF SMILES Flexibase

6728520

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)	-0.16	0.24	-24.73	1	7	0	80	390.411	5	↓ MOL2 SDF SMILES Flexibase

6728521

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)	-0.16	8.78	-26.91	1	7	0	81	390.411	5	↓ MOL2 SDF SMILES Flexibase

6728522

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)	-0.16	0.31	-17.57	1	7	0	80	390.411	5	↓ MOL2 SDF SMILES Flexibase

44018386

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLRA1-1-E	Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLRA1_HUMAN	P23415	Glycine Receptor Subunit Alpha-1, Human	4200	0.25	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)	-2.38	1.46	-21.28	3	10	0	149	424.402	1	↓ MOL2 SDF SMILES Flexibase

44018388

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLRA1-1-E	Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLRA1_HUMAN	P23415	Glycine Receptor Subunit Alpha-1, Human	4200	0.25	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)	-2.38	1.96	-21.25	3	10	0	149	424.402	1	↓ MOL2 SDF SMILES Flexibase

7149674

Analogs

7149678

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Popular Name: ethyl ethyl

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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)	0.75	3.22	-11.12	0	6	0	89	306.343	5	↓ MOL2 SDF SMILES Flexibase

7149678

Analogs

7149674

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Popular Name: ethyl ethyl

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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)	0.75	3.22	-10.99	0	6	0	89	306.343	5	↓ MOL2 SDF SMILES Flexibase

49916682

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUOX2-1-E	Thyroid Oxidase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.28	Binding ≤ 10μM
Z50591-1-O	Bos Taurus (cluster #1 Of 3), Other	Other	3	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50591	Z50591	Bos Taurus	1.22	0.28	Binding ≤ 1μM
DUOX2_HUMAN	Q9NRD8	Thyroid Oxidase 2, Human	1.22	0.28	Binding ≤ 1μM
Z50591	Z50591	Bos Taurus	1.22	0.28	Binding ≤ 10μM
DUOX2_HUMAN	Q9NRD8	Thyroid Oxidase 2, Human	1.22	0.28	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)	6.63	12.17	-13.87	4	8	0	126	640.943	25	↓ MOL2 SDF SMILES Flexibase

49916732

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUOX2-1-E	Thyroid Oxidase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
Z50591-1-O	Bos Taurus (cluster #1 Of 3), Other	Other	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50591	Z50591	Bos Taurus	0.18	0.31	Binding ≤ 1μM
DUOX2_HUMAN	Q9NRD8	Thyroid Oxidase 2, Human	0.18	0.31	Binding ≤ 1μM
Z50591	Z50591	Bos Taurus	0.18	0.31	Binding ≤ 10μM
DUOX2_HUMAN	Q9NRD8	Thyroid Oxidase 2, Human	0.18	0.31	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)	8.23	16.38	-12.01	3	7	0	105	624.944	25	↓ MOL2 SDF SMILES Flexibase

49916806

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUOX2-1-E	Thyroid Oxidase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.27	Binding ≤ 10μM
Z50591-1-O	Bos Taurus (cluster #1 Of 3), Other	Other	1	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50591	Z50591	Bos Taurus	0.54	0.28	Binding ≤ 1μM
DUOX2_HUMAN	Q9NRD8	Thyroid Oxidase 2, Human	0.54	0.28	Binding ≤ 1μM
Z50591	Z50591	Bos Taurus	0.54	0.28	Binding ≤ 10μM
DUOX2_HUMAN	Q9NRD8	Thyroid Oxidase 2, Human	0.54	0.28	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)	6.90	12.19	-13.51	4	9	0	138	653.942	25	↓ MOL2 SDF SMILES Flexibase

44430294

Analogs

34474291
34474293
42804857

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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	13.08	-18.8	0	11	0	144	548.585	8	↓ MOL2 SDF SMILES Flexibase

44430322

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)	1.06	5.31	-22.07	2	9	0	136	502.56	4	↓ MOL2 SDF SMILES Flexibase

44430360

Analogs

34474293
34474295
42805007

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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)	1.56	11.83	-20.52	1	12	0	164	564.584	8	↓ MOL2 SDF SMILES Flexibase

50064993

Analogs

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Popular Name: methyl methyl

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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	5.99	-47.35	1	5	1	57	216.257	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.73	3.58	-10.99	0	5	0	56	215.249	6	↓ MOL2 SDF SMILES Flexibase

50064994

Analogs

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Popular Name: methyl methyl

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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	5.98	-44.27	1	5	1	57	216.257	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.73	3.71	-11.03	0	5	0	56	215.249	6	↓ MOL2 SDF SMILES Flexibase

33816929

Analogs

33816930
40741629
40741630

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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)	-3.08	-2.37	-23.12	2	11	0	154	362.316	3	↓ MOL2 SDF SMILES Flexibase

33816930

Analogs

40741629
40741630
33816929

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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)	-3.08	-3.22	-20.62	2	11	0	154	362.316	3	↓ MOL2 SDF SMILES Flexibase

34560757

Analogs

40892569
40892571
40892573
40892575

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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	1.66	-20.59	3	8	0	126	378.377	6	↓ MOL2 SDF SMILES Flexibase

34560760

Analogs

40892569
40892571
40892573
40892575

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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	1.65	-21.32	3	8	0	126	378.377	6	↓ MOL2 SDF SMILES Flexibase

34560762

Analogs

40892569
40892571
40892573
40892575

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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	2.1	-21.43	3	8	0	126	378.377	6	↓ MOL2 SDF SMILES Flexibase

34560765

Analogs

40892569
40892571
40892573
40892575

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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	2.2	-21.21	3	8	0	126	378.377	6	↓ MOL2 SDF SMILES Flexibase

35366640

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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)	-1.62	1.78	-39.99	5	6	1	100	264.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.62	-0.42	-14.67	4	6	0	99	263.297	5	↓ MOL2 SDF SMILES Flexibase

35366641

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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)	-1.62	1.49	-39.2	5	6	1	100	264.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.62	-0.38	-14.83	4	6	0	99	263.297	5	↓ MOL2 SDF SMILES Flexibase

35366776

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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)	-1.64	1.78	-40.24	5	6	1	100	264.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.64	-0.43	-14.81	4	6	0	99	263.297	5	↓ MOL2 SDF SMILES Flexibase

35366777

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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)	-1.64	1.79	-36.74	5	6	1	100	264.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.64	-0.13	-12.18	4	6	0	99	263.297	5	↓ MOL2 SDF SMILES Flexibase

35366912

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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)	-1.26	2.11	-35.56	5	6	1	100	264.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.26	-0.27	-12.45	4	6	0	99	263.297	5	↓ MOL2 SDF SMILES Flexibase

35366913

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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)	-1.26	2.93	-51.65	5	6	1	100	264.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.26	-0.02	-14.63	4	6	0	99	263.297	5	↓ MOL2 SDF SMILES Flexibase

35367534

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38436748
38436749

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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)	-0.18	3.39	-10.11	2	5	0	59	261.325	2	↓ MOL2 SDF SMILES Flexibase

35367535

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38436748
38436749

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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)	-0.18	3.37	-10.22	2	5	0	59	261.325	2	↓ MOL2 SDF SMILES Flexibase

35367634

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38436748
38436749

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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)	0.20	4.32	-8.7	2	5	0	59	261.325	2	↓ MOL2 SDF SMILES Flexibase

35367635

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38436748
38436749

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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)	0.20	4.3	-8.76	2	5	0	59	261.325	2	↓ MOL2 SDF SMILES Flexibase

35367766

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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	2.94	-35.77	3	6	1	73	263.321	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	2.46	-12.06	2	6	0	72	262.313	2	↓ MOL2 SDF SMILES Flexibase

35367767

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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	2.92	-34.85	3	6	1	73	263.321	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	2.45	-11.17	2	6	0	72	262.313	2	↓ MOL2 SDF SMILES Flexibase

35367875

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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)	-0.48	3.2	-33.2	3	6	1	73	263.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	2.88	-12.81	2	6	0	72	262.313	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.48	5.35	-94.86	4	6	2	74	264.329	2	↓ MOL2 SDF SMILES Flexibase

35367876

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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	3.16	-33.91	3	6	1	73	263.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	2.85	-12.83	2	6	0	72	262.313	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.48	5.34	-95.43	4	6	2	74	264.329	2	↓ MOL2 SDF SMILES Flexibase

35368007

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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)	-0.70	3.37	-30.88	3	6	1	73	263.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	2.9	-14.71	2	6	0	72	262.313	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.70	5.68	-94.41	4	6	2	74	264.329	2	↓ MOL2 SDF SMILES Flexibase

35368008

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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)	-0.70	3.51	-34.3	3	6	1	73	263.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	3.04	-11.04	2	6	0	72	262.313	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.70	5.68	-94.3	4	6	2	74	264.329	2	↓ MOL2 SDF SMILES Flexibase

35368387

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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)	-0.89	2.93	-37.15	3	6	1	73	263.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.89	5.08	-91.01	4	6	2	74	264.329	2	↓ MOL2 SDF SMILES Flexibase

35368388

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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)	-0.89	2.91	-37.33	3	6	1	73	263.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.89	5.08	-91.04	4	6	2	74	264.329	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 462
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 = 462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=462&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": "462"        

    });
</script>

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