ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

590

Analogs

5544
1851370
1851372
26280373
26280378

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Popular Name: ac ac

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	23	0.41	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	23	0.41	Functional ≤ 10μM
PGH2_SHEEP	P79208	Cyclooxygenase-2, Sheep	23	0.41	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)	4.37	0.45	-51.04	1	4	-1	65	348.422	5	↓ MOL2 SDF SMILES Flexibase

635

Analogs

1566183

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Popular Name: AY-23713 AY-23713

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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	1.48	-38.77	1	2	1	13	258.385	3	↓ MOL2 SDF SMILES Flexibase

662

Analogs

2008408

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Popular Name: AY-23289 AY-23289

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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)	3.33	-0.31	-53.21	1	4	-1	65	272.324	4	↓ MOL2 SDF SMILES Flexibase

751892

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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	0.36	-12.46	1	7	0	83	419.499	7	↓ MOL2 SDF SMILES Flexibase

751893

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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)	3.77	0.52	-16.67	1	8	0	110	418.471	7	↓ MOL2 SDF SMILES Flexibase

751894

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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)	4.74	11.31	-8.38	1	4	0	62	402.519	4	↓ MOL2 SDF SMILES Flexibase

751897

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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)	3.91	-0.57	-15.36	2	6	0	76	418.54	7	↓ MOL2 SDF SMILES Flexibase

751898

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Popular Name: CID 1067700 CID 1067700

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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)	3.28	9.19	-51.97	2	6	-1	90	389.478	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	9	-121.36	1	6	-2	91	388.47	4	↓ MOL2 SDF SMILES Flexibase

751899

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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	0.11	-8.77	0	4	0	44	362.52	5	↓ MOL2 SDF SMILES Flexibase

751900

Analogs

4785688

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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)	4.27	-0.26	-8.51	0	4	0	44	350.509	4	↓ MOL2 SDF SMILES Flexibase

751908

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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)	5.53	1.37	-7.11	1	4	0	62	430.573	6	↓ MOL2 SDF SMILES Flexibase

751909

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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)	4.49	11.32	-11.39	0	5	0	61	426.563	6	↓ MOL2 SDF SMILES Flexibase

751981

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	7.77	-14.52	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.45	7.76	-13.49	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.45	7.73	-12.5	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase

751985

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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	-3.08	-11	1	4	0	47	423.357	1	↓ MOL2 SDF SMILES Flexibase

751988

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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)	4.79	-1.47	-9.26	0	4	0	44	437.384	2	↓ MOL2 SDF SMILES Flexibase

751989

Analogs

1299643
1299644

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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)	5.73	0.34	-10.3	0	5	0	53	442.606	6	↓ MOL2 SDF SMILES Flexibase

751990

Analogs

1299643
1299644

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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)	5.73	0.29	-10.32	0	5	0	53	442.606	6	↓ MOL2 SDF SMILES Flexibase

5562186

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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)	4.52	-0.92	-6.29	0	5	0	57	396.299	2	↓ MOL2 SDF SMILES Flexibase

5562387

Analogs

16605268

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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)	3.65	0.34	-10.93	0	5	0	52	348.497	2	↓ MOL2 SDF SMILES Flexibase

5562457

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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	-4.75	-13.04	3	7	0	90	344.444	2	↓ MOL2 SDF SMILES Flexibase

5562518

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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)	3.13	-1.05	-42.39	2	7	1	68	389.549	7	↓ MOL2 SDF SMILES Flexibase

5562704

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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)	3.15	11.32	-47.9	0	7	-1	93	403.509	4	↓ MOL2 SDF SMILES Flexibase

5562938

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)	3.39	8.94	-11.83	2	7	0	85	401.536	5	↓ MOL2 SDF SMILES Flexibase

5562941

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)	3.39	8.98	-11.67	2	7	0	85	401.536	5	↓ MOL2 SDF SMILES Flexibase

5563145

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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	11.97	-46.79	2	7	1	69	401.56	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	9.5	-12.47	1	7	0	68	400.552	5	↓ MOL2 SDF SMILES Flexibase

5563234

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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)	3.93	12.82	-42.93	1	6	1	57	418.612	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	10.35	-11.54	0	6	0	56	417.604	5	↓ MOL2 SDF SMILES Flexibase

5563788

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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	-3.28	-29	1	5	0	63	369.471	1	↓ MOL2 SDF SMILES Flexibase

5563800

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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)	3.66	11.52	-42.07	0	7	-1	71	413.504	2	↓ MOL2 SDF SMILES Flexibase

6728085

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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)	6.09	0.07	-9.19	0	4	0	44	406.617	9	↓ MOL2 SDF SMILES Flexibase

6728086

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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)	6.09	0.19	-9.12	0	4	0	44	406.617	9	↓ MOL2 SDF SMILES Flexibase

6728153

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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)	1.79	-3	-8.97	2	6	0	76	340.379	5	↓ MOL2 SDF SMILES Flexibase

6728156

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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)	1.79	-2.94	-9.02	2	6	0	76	340.379	5	↓ MOL2 SDF SMILES Flexibase

44018466

Analogs

43544018

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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)	3.21	8.07	-48.48	3	10	-1	147	577.691	8	↓ MOL2 SDF SMILES Flexibase

8837712

Analogs

2397873

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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)	3.55	6.71	-33.4	4	8	1	100	469.587	4	↓ MOL2 SDF SMILES Flexibase

9134756

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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)	2.39	-1.04	-14.89	1	9	0	101	447.513	4	↓ MOL2 SDF SMILES Flexibase

9421896

Analogs

8993178

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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)	2.32	-1.3	-17.62	0	5	0	57	315.398	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	-1.26	-36.73	1	5	1	58	316.406	0	↓ MOL2 SDF SMILES Flexibase

9422030

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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)	3.47	-0.49	-23.58	0	6	0	74	419.506	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	-0.45	-42.05	1	6	1	75	420.514	3	↓ MOL2 SDF SMILES Flexibase

9422120

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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)	2.18	0.18	-21.72	0	7	0	83	373.434	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	0.22	-40.75	1	7	1	84	374.442	3	↓ MOL2 SDF SMILES Flexibase

9422146

Analogs

8993178

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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)	4.12	-0.7	-18.02	0	5	0	57	405.523	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	-0.66	-37.96	1	5	1	58	406.531	3	↓ MOL2 SDF SMILES Flexibase

9422154

Analogs

4855718

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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)	2.86	-2.55	-16.7	0	6	0	69	392.484	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	-2.51	-36.33	1	6	1	71	393.492	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	-2.44	-51.82	1	6	1	71	393.492	2	↓ MOL2 SDF SMILES Flexibase

9422187

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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)	1.05	-3.88	-24.94	2	7	0	100	358.423	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	-3.83	-42.86	3	7	1	101	359.431	2	↓ MOL2 SDF SMILES Flexibase

9422220

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.73	1.45	-12.02	0	6	0	81	304.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	1.99	-48.09	1	6	1	82	305.354	6	↓ MOL2 SDF SMILES Flexibase

9422221

Analogs

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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)	2.73	1.5	-12.04	0	6	0	81	304.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	2.04	-48.08	1	6	1	82	305.354	6	↓ MOL2 SDF SMILES Flexibase

9422243

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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)	1.66	-6.72	-14.85	4	9	0	132	398.419	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	-6.12	-35.84	5	9	1	133	399.427	5	↓ MOL2 SDF SMILES Flexibase

9422260

Analogs

8991375
8993178

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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	-1.22	-12.35	0	5	0	57	425.941	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	-1.18	-32.9	1	5	1	58	426.949	2	↓ MOL2 SDF SMILES Flexibase

9422374

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)	4.11	0.43	-17.11	0	6	0	70	407.495	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	0.5	-31.8	1	6	1	71	408.503	3	↓ MOL2 SDF SMILES Flexibase

9422380

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)	2.08	-2.23	-25.11	1	8	0	99	438.509	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	-2.19	-43.26	2	8	1	100	439.517	4	↓ MOL2 SDF SMILES Flexibase

50245611

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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)	0.53	4.84	-59.32	3	4	1	57	261.345	2	↓ MOL2 SDF SMILES Flexibase

50245612

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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)	0.53	5.09	-59.19	3	4	1	57	261.345	2	↓ MOL2 SDF SMILES Flexibase

50245613

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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)	0.53	4.85	-58.97	3	4	1	57	261.345	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 397
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 = 397 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=397&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": "397"        

    });
</script>

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