ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

589

Analogs

6037092
26275986
26275992

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Popular Name: Pelubiprofen Pelubiprofen

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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	1.67	-49.66	0	3	-1	57	257.309	3	↓ 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

49917617

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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	0.78	-45.16	4	9	-1	151	355.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.56	1.17	-74.1	5	9	0	153	356.375	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.56	-2.97	-69.94	6	9	1	150	357.383	3	↓ MOL2 SDF SMILES Flexibase

49917618

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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	-0.8	-32.41	4	9	-1	151	355.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.56	-1.25	-37.96	5	9	0	153	356.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.56	-1.47	-44.84	5	9	0	153	356.375	2	↓ MOL2 SDF SMILES Flexibase

35635985

Analogs

3932773

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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)	3.37	7.46	-65.07	3	5	1	71	430.524	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	5.74	-16.31	2	5	0	70	429.516	3	↓ MOL2 SDF SMILES Flexibase

21539606

Analogs

12583324

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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	14.03	-13.57	0	3	0	37	471.956	4	↓ MOL2 SDF SMILES Flexibase

21539609

Analogs

12583324

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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	13.99	-13.63	0	3	0	37	471.956	4	↓ MOL2 SDF SMILES Flexibase

21539612

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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)	6.02	14.32	-12.81	0	3	0	37	488.411	4	↓ MOL2 SDF SMILES Flexibase

21539615

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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)	6.02	14.42	-12.31	0	3	0	37	488.411	4	↓ MOL2 SDF SMILES Flexibase

21539618

Analogs

33733939
12583563

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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)	5.31	14	-19.6	0	4	0	47	466.002	5	↓ MOL2 SDF SMILES Flexibase

21539622

Analogs

33733939
12583563

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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)	5.31	13.07	-12.7	0	4	0	47	466.002	5	↓ MOL2 SDF SMILES Flexibase

21539627

Analogs

34657195
34657199

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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)	6.44	14.69	-11.64	0	4	0	47	492.04	6	↓ MOL2 SDF SMILES Flexibase

21539630

Analogs

34657195
34657199

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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)	6.44	14.68	-11.66	0	4	0	47	492.04	6	↓ MOL2 SDF SMILES Flexibase

21539634

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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)	6.39	15.16	-12.84	0	4	0	47	500.447	6	↓ MOL2 SDF SMILES Flexibase

21539637

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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)	6.39	15.15	-12.87	0	4	0	47	500.447	6	↓ MOL2 SDF SMILES Flexibase

13127434

Analogs

18180348

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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)	2.62	6.67	-8.78	1	4	0	48	259.305	2	↓ MOL2 SDF SMILES Flexibase

22780742

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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)	0.51	4.11	-23.65	5	7	0	128	322.39	4	↓ MOL2 SDF SMILES Flexibase

13404463

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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)	2.36	5.39	-10.44	1	2	0	37	182.263	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.44	-15.33	0	2	0	34	182.263	2	↓ MOL2 SDF SMILES Flexibase

13408313

Analogs

6664333

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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)	2.64	5.74	-45.89	1	3	-1	60	317.449	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	5.79	-9.12	1	3	0	54	318.457	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	5.28	-9.56	2	3	0	58	318.457	1	↓ MOL2 SDF SMILES Flexibase

13408317

Analogs

6664333

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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)	2.64	5.68	-44.9	1	3	-1	60	317.449	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	5.02	-18.33	2	3	0	58	318.457	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	5.69	-8.99	1	3	0	54	318.457	1	↓ MOL2 SDF SMILES Flexibase

13412573

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Popular Name: Curcumenone Curcumenone

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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)	2.88	8.72	-11.82	0	2	0	34	234.339	3	↓ MOL2 SDF SMILES Flexibase

13423754

Analogs

4104647
4104648
4104649

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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)	2.59	6.69	-9.45	1	3	0	54	316.441	0	↓ MOL2 SDF SMILES Flexibase

13423755

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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)	2.59	6.59	-10.59	1	3	0	54	316.441	0	↓ MOL2 SDF SMILES Flexibase

13423762

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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)	3.09	7.4	-9.79	1	3	0	54	330.468	1	↓ MOL2 SDF SMILES Flexibase

13423763

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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)	3.09	7.44	-9.77	1	3	0	54	330.468	1	↓ MOL2 SDF SMILES Flexibase

54833453

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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)	3.25	7.44	-55.67	0	4	-1	59	275.324	4	↓ MOL2 SDF SMILES Flexibase

56874687

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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	-1.66	-12.63	4	7	0	116	330.377	4	↓ MOL2 SDF SMILES Flexibase

56874688

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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	-1.68	-12.63	4	7	0	116	330.377	4	↓ MOL2 SDF SMILES Flexibase

56874691

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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	-1.82	-11.02	4	7	0	116	330.377	4	↓ MOL2 SDF SMILES Flexibase

56874692

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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	-1.85	-10.6	4	7	0	116	330.377	4	↓ MOL2 SDF SMILES Flexibase

2093373

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16577619

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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)	2.63	7.56	-5.28	1	2	0	29	219.259	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.63	7.36	-8.43	1	2	0	29	219.259	2	↓ MOL2 SDF SMILES Flexibase

55103863

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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	13.85	-16.16	1	4	0	58	457.957	4	↓ MOL2 SDF SMILES Flexibase

55103864

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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	12.55	-9.63	1	4	0	58	457.957	4	↓ MOL2 SDF SMILES Flexibase

55103865

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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	12.55	-8.83	1	4	0	58	457.957	4	↓ MOL2 SDF SMILES Flexibase

55103867

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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	13.89	-15.44	1	4	0	58	457.957	4	↓ MOL2 SDF SMILES Flexibase

66166458

Analogs

8689862

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	7.09	-4.51	0	1	0	17	176.259	1	↓ MOL2 SDF SMILES Flexibase

66166460

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8689862

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	7.29	-4.6	0	1	0	17	176.259	1	↓ MOL2 SDF SMILES Flexibase

66166462

Analogs

8689862

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	7.09	-4.51	0	1	0	17	176.259	1	↓ MOL2 SDF SMILES Flexibase

67172842

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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)	-0.49	3.19	-49	0	4	-1	59	183.183	0	↓ MOL2 SDF SMILES Flexibase

37246162

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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)	6.07	13.82	-9.21	0	2	0	26	386.535	2	↓ MOL2 SDF SMILES Flexibase

49538476

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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)	1.55	7.86	-115.78	2	8	-2	155	496.556	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	7.18	-63.8	3	8	-1	152	497.564	6	↓ MOL2 SDF SMILES Flexibase

49538485

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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	4.19	-38.61	1	5	-1	87	321.393	5	↓ MOL2 SDF SMILES Flexibase

49538492

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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)	1.32	4.09	-41.36	1	5	-1	87	319.377	4	↓ MOL2 SDF SMILES Flexibase

49538593

Analogs

6664333

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Popular Name: Oxymetholone Oxymetholone

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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)	3.09	6.12	-43.83	1	3	-1	60	331.476	0	↓ MOL2 SDF SMILES Flexibase

49573648

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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)	2.38	5.67	-41.26	1	5	-1	87	347.431	6	↓ MOL2 SDF SMILES Flexibase

49573659

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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)	1.63	8.2	-60.5	1	11	-1	153	478.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	6.61	-26.84	1	11	0	147	479.397	3	↓ MOL2 SDF SMILES Flexibase

38600415

Analogs

60239335

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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)	-0.87	0.53	-59.64	6	10	-1	184	443.432	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.87	1.5	-57.5	7	10	0	186	444.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	1.64	-123.72	5	10	-2	187	442.424	2	↓ MOL2 SDF SMILES Flexibase

39271216

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5757366

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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)	3.19	8.54	-5.25	0	1	0	17	200.281	1	↓ MOL2 SDF SMILES Flexibase

39271217

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5757366

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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)	3.19	8.54	-5.24	0	1	0	17	200.281	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 394
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 = 394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=394&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": "394"        

    });
</script>

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