ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

111

Analogs

2015169

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Popular Name: USAN) USAN)

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	9.53	-49.34	0	2	-1	40	239.294	4	↓ MOL2 SDF SMILES Flexibase

322

Analogs

3598315

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Popular Name: Fluprofen Fluprofen

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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)	4.10	2.6	-49.33	0	2	-1	40	243.257	3	↓ MOL2 SDF SMILES Flexibase

323

Analogs

8667
13672481
13672483
36428380

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Popular Name: Flurbiprofen Flurbiprofen

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FABPL-3-E	Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic	Eukaryotes	1180	0.46	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	30	0.59	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	170	0.53	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	500	0.49	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	910	0.47	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2000	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1_RAT	Q63921	Cyclooxygenase-1, Rat	30	0.59	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	10	0.62	Binding ≤ 1μM
PGH1_SHEEP	P05979	Cyclooxygenase-1, Sheep	11	0.62	Binding ≤ 1μM
PGH2_MOUSE	Q05769	Cyclooxygenase-2, Mouse	500	0.49	Binding ≤ 1μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	910	0.47	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	10	0.62	Binding ≤ 10μM
PGH1_SHEEP	P05979	Cyclooxygenase-1, Sheep	11	0.62	Binding ≤ 10μM
PGH1_RAT	Q63921	Cyclooxygenase-1, Rat	30	0.59	Binding ≤ 10μM
PGH2_MOUSE	Q05769	Cyclooxygenase-2, Mouse	500	0.49	Binding ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	910	0.47	Binding ≤ 10μM
FABPL_RAT	P02692	Fatty Acid-binding Protein, Liver, Rat	1180	0.46	Binding ≤ 10μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	2000	0.44	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	10	-44.65	0	2	-1	40	243.257	3	↓ MOL2 SDF SMILES Flexibase

361

Analogs

1754427
2033979
20391623
26544397

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Popular Name: DNC012504 DNC012504

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	32	0.62	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	21	0.63	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	130	0.57	Binding ≤ 1μM
PGH1_SHEEP	P05979	Cyclooxygenase-1, Sheep	10	0.66	Binding ≤ 1μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	21	0.63	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	130	0.57	Binding ≤ 10μM
PGH1_SHEEP	P05979	Cyclooxygenase-1, Sheep	10	0.66	Binding ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	21	0.63	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)	3.96	8.83	-48.79	0	2	-1	40	225.267	3	↓ MOL2 SDF SMILES Flexibase

474

Analogs

1846221

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Popular Name: bufen bufen

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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)	3.52	9.58	-47.89	0	3	-1	57	267.304	5	↓ MOL2 SDF SMILES Flexibase

5781236

Analogs

1594588

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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)	3.72	2.62	-9.86	0	2	0	26	254.329	5	↓ MOL2 SDF SMILES Flexibase

5781581

Analogs

6353002

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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)	3.85	2.44	-9.43	1	4	0	55	297.354	7	↓ MOL2 SDF SMILES Flexibase

5781761

Analogs

5781764
6353153
6353154
5712836
5712840

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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)	4.22	2.77	-9.11	1	4	0	55	311.381	7	↓ MOL2 SDF SMILES Flexibase

5781764

Analogs

6353153
6353154
5712836
5712840
5781761

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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)	4.22	2.73	-9.34	1	4	0	55	311.381	7	↓ MOL2 SDF SMILES Flexibase

49629886

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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)	2.70	5.21	-54.77	2	4	0	65	290.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	5.16	-47.9	3	4	1	63	291.396	6	↓ MOL2 SDF SMILES Flexibase

7722425

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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)	2.73	11.46	-16.16	0	6	0	73	355.39	7	↓ MOL2 SDF SMILES Flexibase

7722426

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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)	2.73	11.54	-15.91	0	6	0	73	355.39	7	↓ MOL2 SDF SMILES Flexibase

61703057

Analogs

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Popular Name: YA-1354 YA-1354

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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)	4.20	8.25	-46.33	0	3	-1	49	281.209	4	↓ MOL2 SDF SMILES Flexibase

61703058

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)	4.57	8.25	-48	0	3	-1	49	281.209	4	↓ MOL2 SDF SMILES Flexibase

61703059

Analogs

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Popular Name: YB-2711 YB-2711

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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)	4.34	8.32	-40.04	0	3	-1	49	299.199	4	↓ MOL2 SDF SMILES Flexibase

61703060

Analogs

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Popular Name: YB-2712 YB-2712

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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)	4.34	8.32	-43.07	0	3	-1	49	299.199	4	↓ MOL2 SDF SMILES Flexibase

61703061

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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)	4.34	8.29	-50.15	0	3	-1	49	299.199	4	↓ MOL2 SDF SMILES Flexibase

61703062

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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)	4.34	8.28	-50.08	0	3	-1	49	299.199	4	↓ MOL2 SDF SMILES Flexibase

61703066

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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)	4.77	6.17	-4.12	2	2	0	35	287.668	3	↓ MOL2 SDF SMILES Flexibase

61703067

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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)	4.54	6.34	-4.36	2	2	0	35	267.25	3	↓ MOL2 SDF SMILES Flexibase

61703068

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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)	4.25	6.02	-4.72	2	2	0	35	271.213	3	↓ MOL2 SDF SMILES Flexibase

61703071

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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)	4.11	5.95	-3.57	2	2	0	35	253.223	3	↓ MOL2 SDF SMILES Flexibase

61703072

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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)	3.75	5.57	-4.38	2	2	0	35	253.223	3	↓ MOL2 SDF SMILES Flexibase

61703073

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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	5.57	-4.24	2	2	0	35	253.223	3	↓ MOL2 SDF SMILES Flexibase

61703074

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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)	4.25	5.67	-4.48	2	2	0	35	271.213	3	↓ MOL2 SDF SMILES Flexibase

61703075

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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)	4.13	6.23	-3.91	2	2	0	35	267.25	3	↓ MOL2 SDF SMILES Flexibase

61703076

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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)	4.54	6.62	-3.63	2	2	0	35	267.25	3	↓ MOL2 SDF SMILES Flexibase

61703077

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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)	4.54	6.34	-4.39	2	2	0	35	267.25	3	↓ MOL2 SDF SMILES Flexibase

61703079

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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)	3.86	5.74	-47.95	3	2	1	37	268.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	5.33	-3.91	2	2	0	35	267.25	4	↓ MOL2 SDF SMILES Flexibase

61703080

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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)	3.82	5.71	-42.3	3	2	1	37	268.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	5.32	-3.24	2	2	0	35	267.25	4	↓ MOL2 SDF SMILES Flexibase

61703082

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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	7.61	-42.54	2	2	1	26	282.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	6.17	-3.81	1	2	0	21	281.277	5	↓ MOL2 SDF SMILES Flexibase

61703083

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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)	2.54	6.46	-47.47	3	2	1	37	282.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.13	-3.66	2	2	0	35	281.277	4	↓ MOL2 SDF SMILES Flexibase

61703084

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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)	2.54	6.45	-47.45	3	2	1	37	282.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.13	-4.05	2	2	0	35	281.277	4	↓ MOL2 SDF SMILES Flexibase

61703085

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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)	4.19	7.59	-37.28	2	2	1	26	282.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	6.19	-3.04	1	2	0	21	281.277	5	↓ MOL2 SDF SMILES Flexibase

61703088

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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)	3.95	5.77	-47.71	3	2	1	37	286.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	5.34	-5.24	2	2	0	35	285.24	4	↓ MOL2 SDF SMILES Flexibase

61703089

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	6.46	-48.38	3	2	1	37	282.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.13	-3.56	2	2	0	35	281.277	4	↓ MOL2 SDF SMILES Flexibase

61703090

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	6.45	-48.39	3	2	1	37	282.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.13	-4.02	2	2	0	35	281.277	4	↓ MOL2 SDF SMILES Flexibase

61703091

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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)	4.15	4.99	-5.05	2	3	0	44	283.249	4	↓ MOL2 SDF SMILES Flexibase

61703092

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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)	4.45	6.8	-7.13	0	3	0	36	296.244	5	↓ MOL2 SDF SMILES Flexibase

61703093

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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)	4.58	8.18	-9.18	0	2	0	26	280.245	4	↓ MOL2 SDF SMILES Flexibase

61703094

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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	7.51	-10.63	0	2	0	26	284.208	4	↓ MOL2 SDF SMILES Flexibase

61703095

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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)	4.53	8.35	-7.36	0	2	0	26	280.245	4	↓ MOL2 SDF SMILES Flexibase

61703096

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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)	4.44	7.42	-8.02	0	2	0	26	266.218	4	↓ MOL2 SDF SMILES Flexibase

61703097

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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)	4.55	8.18	-8.13	0	2	0	26	280.245	4	↓ MOL2 SDF SMILES Flexibase

61703098

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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	7.43	-5.82	0	2	0	26	266.218	4	↓ MOL2 SDF SMILES Flexibase

61703099

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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	7.5	-11.02	0	2	0	26	284.208	4	↓ MOL2 SDF SMILES Flexibase

61703100

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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	7.65	-8.51	0	2	0	26	284.208	4	↓ MOL2 SDF SMILES Flexibase

61703101

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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)	4.80	8.23	-42.04	2	2	1	26	296.312	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	7.05	-3.16	1	2	0	21	295.304	5	↓ MOL2 SDF SMILES Flexibase

61703102

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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)	4.80	8.23	-42.02	2	2	1	26	296.312	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	7.05	-3.77	1	2	0	21	295.304	5	↓ MOL2 SDF SMILES Flexibase

61703103

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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)	4.33	7.83	-49.95	2	2	1	26	300.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	6.39	-4.5	1	2	0	21	299.267	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94
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 = 94 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94&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": "94"        

    });
</script>

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