ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

116

Analogs

155265
507383
507384
26441573
26441575

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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)	2.61	6.11	-4.93	0	1	0	17	231.133	0	↓ MOL2 SDF SMILES Flexibase

435

Analogs

1846128
1846129
1846130

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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	6500	0.40	Binding ≤ 10μM
PGH2-6-E	Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic	Eukaryotes	10000	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	6500	0.40	Binding ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	10000	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)	2.79	9.51	-57.39	0	3	-1	57	245.298	4	↓ MOL2 SDF SMILES Flexibase

6050982

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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	-1.76	-55.77	2	6	-1	114	367.462	13	↓ MOL2 SDF SMILES Flexibase

6050983

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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)	4.04	-0.92	-9.86	2	5	0	83	382.541	15	↓ MOL2 SDF SMILES Flexibase

6050989

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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	8.2	-54.43	2	6	-1	115	367.462	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	6.22	-15.27	3	6	0	112	368.47	13	↓ MOL2 SDF SMILES Flexibase

6050990

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)	4.04	-1	-11.37	2	5	0	83	382.541	15	↓ MOL2 SDF SMILES Flexibase

44018231

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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)	8.82	16.41	-13.53	0	4	0	60	653.008	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.82	16.78	-42.19	1	4	1	61	654.016	0	↓ MOL2 SDF SMILES Flexibase

44018233

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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)	8.82	16.56	-13.19	0	4	0	60	653.008	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.82	16.75	-43.33	1	4	1	61	654.016	0	↓ MOL2 SDF SMILES Flexibase

44018234

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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)	8.82	16.57	-13.21	0	4	0	60	653.008	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.82	16.91	-42.57	1	4	1	61	654.016	0	↓ MOL2 SDF SMILES Flexibase

61703789

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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)	3.40	6.59	-6.67	0	2	0	26	244.212	3	↓ MOL2 SDF SMILES Flexibase

61703790

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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)	3.40	6.59	-6.67	0	2	0	26	244.212	3	↓ MOL2 SDF SMILES Flexibase

49917767

Analogs

6924871

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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)	6.81	17.54	-12.13	0	6	0	73	617.701	7	↓ MOL2 SDF SMILES Flexibase

62027139

Analogs

38626168

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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)	3.38	6.88	-14.66	2	5	0	86	377.506	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	7.23	-47.28	1	5	-1	84	376.498	3	↓ MOL2 SDF SMILES Flexibase

62027140

Analogs

38626168

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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)	3.38	6.95	-16.19	2	5	0	86	377.506	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	7.33	-48.4	1	5	-1	84	376.498	3	↓ MOL2 SDF SMILES Flexibase

40235439

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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)	2.91	8.09	-7.16	0	2	0	20	217.312	3	↓ MOL2 SDF SMILES Flexibase

40235441

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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)	2.91	8.08	-7.45	0	2	0	20	217.312	3	↓ MOL2 SDF SMILES Flexibase

28257082

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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)	3.60	6.92	-9.75	1	2	0	37	258.361	1	↓ MOL2 SDF SMILES Flexibase

28257088

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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)	3.60	6.97	-9.99	1	2	0	37	258.361	1	↓ MOL2 SDF SMILES Flexibase

28257091

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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)	3.60	6.98	-9.94	1	2	0	37	258.361	1	↓ MOL2 SDF SMILES Flexibase

28257097

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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)	3.60	7.03	-10.51	1	2	0	37	258.361	1	↓ MOL2 SDF SMILES Flexibase

31622970

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)	2.98	5.25	-13.01	2	3	0	58	286.371	0	↓ MOL2 SDF SMILES Flexibase

31622971

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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)	2.98	5.4	-12.07	2	3	0	58	286.371	0	↓ MOL2 SDF SMILES Flexibase

31623358

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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)	2.55	9.65	-15.23	0	4	0	60	328.408	2	↓ MOL2 SDF SMILES Flexibase

44830302

Analogs

44830305
44830308
44830311

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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	7.22	-9.65	0	3	0	43	212.289	6	↓ MOL2 SDF SMILES Flexibase

44830305

Analogs

44830308
44830311
44830302

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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	7.39	-10.51	0	3	0	43	212.289	6	↓ MOL2 SDF SMILES Flexibase

44830308

Analogs

44830311
44830302

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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	7.42	-7.86	0	3	0	43	212.289	6	↓ MOL2 SDF SMILES Flexibase

44830311

Analogs

44830302

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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	7.22	-9.64	0	3	0	43	212.289	6	↓ MOL2 SDF SMILES Flexibase

62032691

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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)	0.66	4.97	-36.39	1	3	1	31	186.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	2.48	-5.63	0	3	0	30	185.267	5	↓ MOL2 SDF SMILES Flexibase

62032692

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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)	0.66	4.97	-35.97	1	3	1	31	186.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	2.7	-5.47	0	3	0	30	185.267	5	↓ MOL2 SDF SMILES Flexibase

62032994

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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)	1.61	9.48	-92.72	2	3	2	26	252.402	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	7.08	-35.95	1	3	1	25	251.394	3	↓ MOL2 SDF SMILES Flexibase

62032995

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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)	1.61	9.47	-94.66	2	3	2	26	252.402	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	7.29	-36.85	1	3	1	25	251.394	3	↓ MOL2 SDF SMILES Flexibase

35018243

Analogs

968376
3830821

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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)	3.35	9.5	-11.96	0	2	0	34	296.41	0	↓ MOL2 SDF SMILES Flexibase

62035216

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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)	1.04	5.87	-35.54	1	3	1	31	200.302	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	3.73	-7.01	0	3	0	30	199.294	6	↓ MOL2 SDF SMILES Flexibase

62035217

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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)	1.04	5.69	-40.6	1	3	1	31	200.302	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	3.54	-5.38	0	3	0	30	199.294	6	↓ MOL2 SDF SMILES Flexibase

62035253

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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)	2.00	10.37	-90.67	2	3	2	26	266.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	8.32	-34.3	1	3	1	25	265.421	4	↓ MOL2 SDF SMILES Flexibase

62035254

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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)	2.00	10.22	-99.58	2	3	2	26	266.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	8.55	-34.11	1	3	1	25	265.421	4	↓ MOL2 SDF SMILES Flexibase

35370188

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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)	2.85	10.87	-18.99	0	6	0	75	490.691	4	↓ MOL2 SDF SMILES Flexibase

35370189

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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)	2.85	10.87	-18.94	0	6	0	75	490.691	4	↓ MOL2 SDF SMILES Flexibase

35370193

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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	10.88	-18.34	0	6	0	75	490.691	4	↓ MOL2 SDF SMILES Flexibase

35370194

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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	10.85	-19.78	0	6	0	75	490.691	4	↓ MOL2 SDF SMILES Flexibase

35370641

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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)	3.36	10.92	-19.91	0	7	0	83	492.642	6	↓ MOL2 SDF SMILES Flexibase

35370643

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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)	3.36	10.92	-19.68	0	7	0	83	492.642	6	↓ MOL2 SDF SMILES Flexibase

35370653

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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)	3.69	11.69	-16.72	0	7	0	83	506.669	6	↓ MOL2 SDF SMILES Flexibase

35370656

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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)	3.69	11.54	-16.6	0	7	0	83	506.669	6	↓ MOL2 SDF SMILES Flexibase

35635755

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Popular Name: Pleuromulin Pleuromulin

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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)	2.80	5.65	-16.93	2	5	0	84	378.509	4	↓ MOL2 SDF SMILES Flexibase

35636369

Analogs

22049292
22049297
22049302
22049307

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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	8.94	-15.07	4	8	0	131	478.659	6	↓ MOL2 SDF SMILES Flexibase

35636371

Analogs

22049292
22049297
22049302
22049307

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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	9.11	-15.4	4	8	0	131	478.659	6	↓ MOL2 SDF SMILES Flexibase

35636373

Analogs

22049292
22049297
22049302
22049307

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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	10.56	-12.88	4	8	0	131	478.659	6	↓ MOL2 SDF SMILES Flexibase

35636375

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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	9.97	-13.63	4	8	0	131	478.659	6	↓ MOL2 SDF SMILES Flexibase

53313790

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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	9.67	-15.87	1	7	0	107	494.584	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101
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 = 101 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101&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": "101"        

    });
</script>

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