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ZINC Item

Suppliers, Protomers, & Similar Substances

6051186

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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)	6.03	0.31	-14.16	1	4	0	51	380.513	8	↓ MOL2 SDF SMILES Flexibase

6051187

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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)	6.25	-0.16	-14.76	1	4	0	51	400.931	8	↓ MOL2 SDF SMILES Flexibase

6051188

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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)	6.23	-0.16	-14.16	1	4	0	51	400.931	8	↓ MOL2 SDF SMILES Flexibase

10971617

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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)	5.07	2.59	-20.57	1	3	0	42	380.366	5	↓ MOL2 SDF SMILES Flexibase

10971629

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	-2.06	-23.91	1	6	0	79	469.51	7	↓ MOL2 SDF SMILES Flexibase

10971634

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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)	5.99	1.18	-15.78	1	3	0	42	488.272	5	↓ MOL2 SDF SMILES Flexibase

10971638

Analogs

33767319
36639547
36639963
40143095

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACOD-1-E	Acyl-CoA Desaturase (cluster #1 Of 1), Eukaryotic	Eukaryotes	915	0.31	Binding ≤ 10μM
ACOD1-1-E	Acyl-CoA Desaturase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	193	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACOD_HUMAN	O00767	Acyl-CoA Desaturase, Human	915	0.31	Binding ≤ 1μM
ACOD1_MOUSE	P13516	Acyl-CoA Desaturase 1, Mouse	193	0.35	Binding ≤ 1μM
ACOD_HUMAN	O00767	Acyl-CoA Desaturase, Human	915	0.31	Binding ≤ 10μM
ACOD1_MOUSE	P13516	Acyl-CoA Desaturase 1, Mouse	193	0.35	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)	4.99	1.92	-17.29	1	4	0	51	392.402	6	↓ MOL2 SDF SMILES Flexibase

10971645

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	2.71	-16.86	1	6	0	70	452.454	8	↓ MOL2 SDF SMILES Flexibase

10971669

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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)	5.54	2.65	-19.91	1	5	0	60	422.428	7	↓ MOL2 SDF SMILES Flexibase

10971672

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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)	5.33	3.37	-19.3	1	6	0	70	452.454	8	↓ MOL2 SDF SMILES Flexibase

10971683

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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)	5.21	3.33	-19.03	1	3	0	42	398.356	5	↓ MOL2 SDF SMILES Flexibase

10971696

Analogs

33767319
36639547
40143095

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACOD-1-E	Acyl-CoA Desaturase (cluster #1 Of 1), Eukaryotic	Eukaryotes	145	0.33	Binding ≤ 10μM
ACOD1-1-E	Acyl-CoA Desaturase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	76	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACOD_HUMAN	O00767	Acyl-CoA Desaturase, Human	145	0.33	Binding ≤ 1μM
ACOD1_MOUSE	P13516	Acyl-CoA Desaturase 1, Mouse	76	0.34	Binding ≤ 1μM
ACOD_HUMAN	O00767	Acyl-CoA Desaturase, Human	145	0.33	Binding ≤ 10μM
ACOD1_MOUSE	P13516	Acyl-CoA Desaturase 1, Mouse	76	0.34	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)	4.60	2.28	-19.03	1	5	0	60	422.428	7	↓ MOL2 SDF SMILES Flexibase

10971730

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.90	2.94	-26.23	1	7	0	97	437.399	7	↓ MOL2 SDF SMILES Flexibase

10971747

Analogs

36639241
36639253
36639295
36639307

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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)	5.72	2.54	-16.5	1	3	0	42	414.811	5	↓ MOL2 SDF SMILES Flexibase

10972032

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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)	5.34	1.75	-17.61	1	3	0	42	408.47	6	↓ MOL2 SDF SMILES Flexibase

10972265

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.91	1.57	-15.37	1	4	0	51	406.429	7	↓ MOL2 SDF SMILES Flexibase

10972281

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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)	5.54	2.62	-18.19	1	5	0	60	422.428	7	↓ MOL2 SDF SMILES Flexibase

12016480

Analogs

39897799
40143128
40143148
6357222

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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)	5.33	10	-16.85	1	5	0	60	388.876	6	↓ MOL2 SDF SMILES Flexibase

12016849

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.99	1	-15.06	1	3	0	42	364.804	4	↓ MOL2 SDF SMILES Flexibase

12016904

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.67	-0.74	-16.78	1	4	0	51	372.877	6	↓ MOL2 SDF SMILES Flexibase

12017240

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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)	5.02	-1.63	-24.1	2	6	0	80	415.902	7	↓ MOL2 SDF SMILES Flexibase

12017330

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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)	5.64	-0.34	-12.28	1	3	0	42	425.71	4	↓ MOL2 SDF SMILES Flexibase

12017555

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	-5.91	-19.03	2	6	0	88	435.958	7	↓ MOL2 SDF SMILES Flexibase

12017557

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.56	-5.66	-16.64	2	6	0	88	449.985	7	↓ MOL2 SDF SMILES Flexibase

12017670

Analogs

26367068

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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)	3.94	-4.84	-23.27	2	6	0	88	445.953	7	↓ MOL2 SDF SMILES Flexibase

12017817

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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)	5.08	-5.68	-17.34	2	6	0	88	484.43	7	↓ MOL2 SDF SMILES Flexibase

36636302

Analogs

21615024
26037698

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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)	3.73	8.38	-27.85	3	7	0	100	477.373	6	↓ MOL2 SDF SMILES Flexibase

36639220

Analogs

36639221
36639239
36639256
36639257
36639274

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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)	2.78	4.64	-22.09	3	6	0	102	373.459	5	↓ MOL2 SDF SMILES Flexibase

36639221

Analogs

36639960
36639220

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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)	3.00	5.14	-22.28	3	6	0	102	387.486	5	↓ MOL2 SDF SMILES Flexibase

36639222

Analogs

48735433
4671128

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	10.18	-14.91	1	3	0	42	308.406	4	↓ MOL2 SDF SMILES Flexibase

36639223

Analogs

36834619
39897807
43120624
848269
848390

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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)	5.18	11.2	-15.85	1	3	0	42	376.403	5	↓ MOL2 SDF SMILES Flexibase

36639224

Analogs

47424440
49156320
358029
872908

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	10.9	-19.67	1	6	0	88	353.403	5	↓ MOL2 SDF SMILES Flexibase

36639225

Analogs

40118954
48735433
4671128
3218568

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.26	10.9	-20.48	1	6	0	88	353.403	5	↓ MOL2 SDF SMILES Flexibase

36639226

Analogs

48801358
36639154
36639172

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	10.24	-16.34	1	3	0	42	326.396	4	↓ MOL2 SDF SMILES Flexibase

36639227

Analogs

3208147

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.36	9.47	-16.8	1	4	0	51	338.432	5	↓ MOL2 SDF SMILES Flexibase

36639228

Analogs

628426
36639158
3076814

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.98	10.7	-15.58	1	3	0	42	342.851	4	↓ MOL2 SDF SMILES Flexibase

36639229

Analogs

36639157
36639175

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.96	10.69	-15.09	1	3	0	42	342.851	4	↓ MOL2 SDF SMILES Flexibase

36639230

Analogs

36639356
36639158
36639176
36639194

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	10.56	-14.72	1	3	0	42	342.851	4	↓ MOL2 SDF SMILES Flexibase

36639231

Analogs

36639157
36639175
628426

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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)	5.59	11.15	-16.07	1	3	0	42	377.296	4	↓ MOL2 SDF SMILES Flexibase

36639232

Analogs

36639158

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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)	5.59	11.07	-14.36	1	3	0	42	377.296	4	↓ MOL2 SDF SMILES Flexibase

36639233

Analogs

40118974
48735433
48735437
3078613
4671128

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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)	5.09	10.8	-15.06	1	3	0	42	387.302	4	↓ MOL2 SDF SMILES Flexibase

36639234

Analogs

40118961
48735433
3078613
625242

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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)	5.11	10.81	-15.56	1	3	0	42	387.302	4	↓ MOL2 SDF SMILES Flexibase

36639235

Analogs

48801405
5235461
1079256

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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)	5.81	11.49	-15.02	1	3	0	42	410.848	5	↓ MOL2 SDF SMILES Flexibase

36639236

Analogs

1220146
1801260

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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)	5.50	10.75	-15.58	1	3	0	42	407.72	4	↓ MOL2 SDF SMILES Flexibase

36639237

Analogs

36639355
48801364
36639157
1801260

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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)	5.72	11.25	-16.06	1	3	0	42	421.747	4	↓ MOL2 SDF SMILES Flexibase

36639238

Analogs

36639239

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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)	3.41	5.15	-23.49	3	6	0	102	407.904	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	4.44	-53.29	2	6	-1	108	406.896	5	↓ MOL2 SDF SMILES Flexibase

36639239

Analogs

36639310
36639238
3074174
36639220

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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)	3.63	5.67	-23.85	3	6	0	102	421.931	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	4.94	-54.43	2	6	-1	108	420.923	5	↓ MOL2 SDF SMILES Flexibase

36639240

Analogs

3074174

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	10.7	-16.3	1	3	0	42	342.851	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	9.97	-50.76	0	3	-1	48	341.843	4	↓ MOL2 SDF SMILES Flexibase

36639241

Analogs

36834619
2669385
10971747

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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)	5.81	11.72	-17.14	1	3	0	42	410.848	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.87	10.99	-51.11	0	3	-1	48	409.84	5	↓ MOL2 SDF SMILES Flexibase

36639242

Analogs

40118968
44701787
1453041

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.87	11.41	-20.8	1	6	0	88	387.848	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	10.69	-54.15	0	6	-1	94	386.84	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3170
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 = 3170 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3170&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": "3170"        

    });
</script>

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