ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

103

Analogs

14618842
14683238
14683247
14683249
14850343

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	740	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	739	0.36	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	739	0.36	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	7.23	-50.25	2	5	1	52	326.372	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	4.88	-9.97	1	5	0	51	325.364	1	↓ MOL2 SDF SMILES Flexibase

383

Analogs

5760477

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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)	2.82	-2.35	-41.03	3	3	1	46	262.373	6	↓ MOL2 SDF SMILES Flexibase

49627453

Analogs

26253072
26253079

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1-5-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #5 Of 6), Viral	Viruses	900	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	300	0.21	Binding ≤ 1μM
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	300	0.21	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)	-0.03	6.82	-141.64	8	14	-1	227	607.692	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.06	8.16	-76.54	7	14	-1	219	607.692	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.06	8.13	-80.06	8	14	0	221	608.7	7	↓ MOL2 SDF SMILES Flexibase

49627456

Analogs

26253072
26253079

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1-5-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #5 Of 6), Viral	Viruses	900	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	300	0.21	Binding ≤ 1μM
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	300	0.21	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)	-0.03	6.68	-148.07	8	14	-1	227	607.692	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.06	8.07	-76.38	7	14	-1	219	607.692	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.06	8.04	-80.31	8	14	0	221	608.7	7	↓ MOL2 SDF SMILES Flexibase

5563810

Analogs

5791219
5791263
5864687

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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)	4.63	15.12	-43.51	0	5	-1	52	387.488	2	↓ MOL2 SDF SMILES Flexibase

6728495

Analogs

4816218

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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)	6.60	11.55	-6.88	1	3	0	46	380.557	5	↓ MOL2 SDF SMILES Flexibase

6728498

Analogs

4816218

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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)	6.60	11.85	-6.65	1	3	0	46	380.557	5	↓ MOL2 SDF SMILES Flexibase

44018595

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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)	9.38	19.72	-7.59	0	3	0	36	622.934	1	↓ MOL2 SDF SMILES Flexibase

44018597

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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)	9.38	20.5	-5.77	0	3	0	36	622.934	1	↓ MOL2 SDF SMILES Flexibase

44018599

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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)	9.38	19.72	-8.03	0	3	0	36	622.934	1	↓ MOL2 SDF SMILES Flexibase

44018601

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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)	9.38	20.15	-5.91	0	3	0	36	622.934	1	↓ MOL2 SDF SMILES Flexibase

6878755

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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)	5.36	1.43	-12.03	0	4	0	46	443.494	6	↓ MOL2 SDF SMILES Flexibase

8979355

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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)	3.45	-4.38	-15.53	1	6	0	77	416.524	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	-3.81	-56.76	0	6	-1	79	415.516	5	↓ MOL2 SDF SMILES Flexibase

9134917

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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)	3.57	-2.95	-10.4	2	4	0	47	353.51	5	↓ MOL2 SDF SMILES Flexibase

44827508

Analogs

44827511
44827514
44827517

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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)	0.19	3.97	-11.21	3	9	0	134	384.373	3	↓ MOL2 SDF SMILES Flexibase

44827511

Analogs

44827514
44827517
44827508

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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)	0.19	3.99	-10.46	3	9	0	134	384.373	3	↓ MOL2 SDF SMILES Flexibase

44827514

Analogs

44827517
44827508
44827511

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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)	0.19	4	-10.47	3	9	0	134	384.373	3	↓ MOL2 SDF SMILES Flexibase

44827517

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44827508
44827511

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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)	0.19	4.06	-11.39	3	9	0	134	384.373	3	↓ MOL2 SDF SMILES Flexibase

31623531

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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	8.56	-8.84	0	3	0	25	344.458	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.56	8.89	-25.16	1	3	1	27	345.466	1	↓ MOL2 SDF SMILES Flexibase

34753027

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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)	5.57	15.21	-51.8	0	3	-1	53	367.424	2	↓ MOL2 SDF SMILES Flexibase

34753059

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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)	4.17	7.88	-3.82	1	1	0	20	252.357	0	↓ MOL2 SDF SMILES Flexibase

34753145

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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)	4.42	8.38	-15.8	1	5	0	61	399.446	3	↓ MOL2 SDF SMILES Flexibase

34753203

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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)	2.22	10.38	-34.17	2	6	1	62	347.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	9.55	-11.45	1	6	0	61	346.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	12.58	-117.07	3	6	2	63	348.454	3	↓ MOL2 SDF SMILES Flexibase

34894273

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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)	6.71	14.32	-52.57	1	4	-1	65	432.446	5	↓ MOL2 SDF SMILES Flexibase

34894274

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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)	4.53	10.77	-60.39	1	5	-1	90	434.468	3	↓ MOL2 SDF SMILES Flexibase

34894377

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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	11.64	-57.85	1	5	-1	90	448.495	4	↓ MOL2 SDF SMILES Flexibase

34894378

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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)	5.76	13.64	-52.5	1	4	-1	59	399.445	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.76	14.39	-80.24	2	4	0	60	400.453	3	↓ MOL2 SDF SMILES Flexibase

34894379

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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)	5.63	13.19	-53.42	1	5	-1	68	441.482	3	↓ MOL2 SDF SMILES Flexibase

34894380

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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)	5.62	12.47	-60.33	2	5	-1	100	411.412	3	↓ MOL2 SDF SMILES Flexibase

34894381

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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)	4.71	11.64	-50.57	1	3	-1	56	320.343	3	↓ MOL2 SDF SMILES Flexibase

34894382

Analogs

31894424

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TPOR-1-E	Thrombopoietin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	111	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TPOR_HUMAN	P40238	Thrombopoietin Receptor, Human	111	0.32	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)	7.46	15.99	-50.98	1	3	-1	56	394.494	5	↓ MOL2 SDF SMILES Flexibase

34894383

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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)	6.74	13.73	-12.25	2	3	0	45	408.545	5	↓ MOL2 SDF SMILES Flexibase

35017915

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35017917
35017919
35017921

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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)	5.49	10.74	-8.68	0	4	0	43	394.474	4	↓ MOL2 SDF SMILES Flexibase

35017917

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35017919
35017921
35017915

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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)	5.49	11.32	-7.96	0	4	0	43	394.474	4	↓ MOL2 SDF SMILES Flexibase

35017919

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35017921
35017915
35017917

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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)	5.49	11.1	-7.99	0	4	0	43	394.474	4	↓ MOL2 SDF SMILES Flexibase

35017921

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35017915
35017917
35017919

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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)	5.49	10.53	-8.66	0	4	0	43	394.474	4	↓ MOL2 SDF SMILES Flexibase

45415851

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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)	4.46	10.77	-17.72	1	4	0	49	376.481	4	↓ MOL2 SDF SMILES Flexibase

51170408

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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	7.29	-7.16	3	4	0	75	264.332	1	↓ MOL2 SDF SMILES Flexibase

51170415

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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)	2.01	5.72	-8.32	3	5	0	84	266.304	2	↓ MOL2 SDF SMILES Flexibase

51170568

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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)	1.98	6.43	-7.63	3	4	0	75	236.278	1	↓ MOL2 SDF SMILES Flexibase

71490059

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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)	1.74	4.9	-46.27	3	1	1	28	160.24	1	↓ MOL2 SDF SMILES Flexibase

71575588

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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)	1.81	10.39	-14.62	3	7	0	109	353.389	2	↓ MOL2 SDF SMILES Flexibase

52955698

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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)	3.24	5.96	-14.54	2	6	0	73	465.377	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	8.01	-58.34	3	6	1	74	466.385	7	↓ MOL2 SDF SMILES Flexibase

52955744

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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	13.41	-22.3	0	8	0	85	549.451	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	15.48	-65.5	1	8	1	87	550.459	11	↓ MOL2 SDF SMILES Flexibase

52955747

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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	13.45	-22.38	0	8	0	85	549.451	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	15.5	-65.06	1	8	1	87	550.459	11	↓ MOL2 SDF SMILES Flexibase

52955779

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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)	3.01	9.37	-19.66	1	7	0	79	507.414	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	11.43	-62.69	2	7	1	81	508.422	9	↓ MOL2 SDF SMILES Flexibase

52955781

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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)	3.01	9.35	-18.83	1	7	0	79	507.414	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	11.39	-62.45	2	7	1	81	508.422	9	↓ MOL2 SDF SMILES Flexibase

53298039

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	1300	0.23	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	1600	0.23	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1700	0.22	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	1500	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81072	Z81072	Jurkat (Acute Leukemic T-cells)	1200	0.23	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	1000	0.23	Functional ≤ 10μM
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	1000	0.23	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	1400	0.23	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)	4.47	13.26	-18.47	1	7	0	98	502.592	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	11.94	-53.41	0	7	-1	101	501.584	7	↓ MOL2 SDF SMILES Flexibase

53298129

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	12	0.37	Binding ≤ 10μM
PDK1-1-E	Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	374	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	12	0.37	Binding ≤ 1μM
PDK1_HUMAN	Q15118	Pyruvate Dehydrogenase Kinase Isoform 1, Human	374	0.30	Binding ≤ 1μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	12	0.37	Binding ≤ 10μM
PDK1_HUMAN	Q15118	Pyruvate Dehydrogenase Kinase Isoform 1, Human	374	0.30	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)	1.72	8.15	-49.23	5	8	1	115	404.498	5	↓ MOL2 SDF SMILES Flexibase

53298132

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM
PDK1-1-E	Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	36	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	1	0.47	Binding ≤ 1μM
PDK1_HUMAN	Q15118	Pyruvate Dehydrogenase Kinase Isoform 1, Human	36	0.39	Binding ≤ 1μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	1	0.47	Binding ≤ 10μM
PDK1_HUMAN	Q15118	Pyruvate Dehydrogenase Kinase Isoform 1, Human	36	0.39	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)	0.58	5.28	-54.4	6	8	1	126	364.433	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 89
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 = 89 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=89&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": "89"        

    });
</script>

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