ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

391

Analogs

156823

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Popular Name: Indoprofen Indoprofen

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FABPL-2-E	Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic	Eukaryotes	1270	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FABPL_RAT	P02692	Fatty Acid-binding Protein, Liver, Rat	1270	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)	2.88	9.61	-58.72	0	4	-1	60	280.303	3	↓ MOL2 SDF SMILES Flexibase

822

Analogs

4214601

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Popular Name: INN) INN)

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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	11.6	-36.53	1	3	1	25	309.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	9.31	-10.39	0	3	0	24	308.425	6	↓ MOL2 SDF SMILES Flexibase

6051056

Analogs

39894880
39894881
39894882
39894883

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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)	1.94	3.21	-12.26	1	3	0	41	205.257	3	↓ MOL2 SDF SMILES Flexibase

6051058

Analogs

39894880
39894881
39894882
39894883

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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)	1.94	3.21	-12.23	1	3	0	41	205.257	3	↓ MOL2 SDF SMILES Flexibase

39894858

Analogs

4784727
4784728

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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)	-1.17	2.02	-57.85	1	5	-1	81	206.177	2	↓ MOL2 SDF SMILES Flexibase

39894859

Analogs

4784727
4784728

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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)	-1.17	2.18	-61.62	1	5	-1	81	206.177	2	↓ MOL2 SDF SMILES Flexibase

39894860

Analogs

6769489
6769491

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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)	-1.38	3.02	-61.54	1	5	-1	81	220.204	2	↓ MOL2 SDF SMILES Flexibase

39894861

Analogs

6769489
6769491

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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)	-1.38	3.05	-65.45	1	5	-1	81	220.204	2	↓ MOL2 SDF SMILES Flexibase

39894862

Analogs

6769489
6769491

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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)	-1.38	3.02	-65.65	1	5	-1	81	220.204	2	↓ MOL2 SDF SMILES Flexibase

39894863

Analogs

6769489
6769491

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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)	-1.38	3.05	-61.5	1	5	-1	81	220.204	2	↓ MOL2 SDF SMILES Flexibase

39894864

Analogs

6769489
6769491

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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)	-0.60	4.46	-50.39	1	5	-1	81	248.258	3	↓ MOL2 SDF SMILES Flexibase

39894865

Analogs

6769489
6769491

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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)	-0.60	4.8	-66.65	1	5	-1	81	248.258	3	↓ MOL2 SDF SMILES Flexibase

39894866

Analogs

6769489
6769491

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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)	-0.60	4.63	-48.91	1	5	-1	81	248.258	3	↓ MOL2 SDF SMILES Flexibase

39894867

Analogs

6769489
6769491

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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)	-0.60	4.89	-62.29	1	5	-1	81	248.258	3	↓ MOL2 SDF SMILES Flexibase

39894868

Analogs

28167221
28167226
28167231

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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)	-0.40	4.16	-67.39	2	6	-1	101	312.301	4	↓ MOL2 SDF SMILES Flexibase

39894869

Analogs

28167221
28167226
28167231

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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)	-0.40	4.22	-63.75	2	6	-1	101	312.301	4	↓ MOL2 SDF SMILES Flexibase

39894870

Analogs

28167221
28167226
28167231

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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)	-0.40	4.38	-63.55	2	6	-1	101	312.301	4	↓ MOL2 SDF SMILES Flexibase

39894871

Analogs

28167221
28167226
28167231

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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)	-0.40	4.31	-67.13	2	6	-1	101	312.301	4	↓ MOL2 SDF SMILES Flexibase

39894872

Analogs

6769489
6769491

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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)	-2.21	4.03	-130.18	1	7	-2	121	263.205	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	2.04	-62.31	2	7	-1	118	264.213	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	1.91	-55.48	2	7	-1	118	264.213	4	↓ MOL2 SDF SMILES Flexibase

39894873

Analogs

6769489
6769491

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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)	-2.21	5.17	-130.43	1	7	-2	121	263.205	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	3.18	-59.45	2	7	-1	118	264.213	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	3.04	-58.06	2	7	-1	118	264.213	4	↓ MOL2 SDF SMILES Flexibase

39894874

Analogs

6769489
6769491

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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)	-2.21	5.15	-130.44	1	7	-2	121	263.205	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	3.16	-59.42	2	7	-1	118	264.213	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	3.04	-58.08	2	7	-1	118	264.213	4	↓ MOL2 SDF SMILES Flexibase

39894875

Analogs

6769489
6769491

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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)	-2.21	4.01	-130.17	1	7	-2	121	263.205	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	2.02	-62.26	2	7	-1	118	264.213	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	1.91	-55.49	2	7	-1	118	264.213	4	↓ MOL2 SDF SMILES Flexibase

39894876

Analogs

6769489
6769491

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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)	-1.93	4.74	-133.51	1	7	-2	121	277.232	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.93	2.76	-72.58	2	7	-1	118	278.24	5	↓ MOL2 SDF SMILES Flexibase

39894877

Analogs

6769489
6769491

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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)	-1.93	4.82	-132.46	1	7	-2	121	277.232	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.93	2.85	-67.5	2	7	-1	118	278.24	5	↓ MOL2 SDF SMILES Flexibase

39894878

Analogs

6769489
6769491

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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)	-1.93	4.97	-131.86	1	7	-2	121	277.232	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.93	2.99	-67.06	2	7	-1	118	278.24	5	↓ MOL2 SDF SMILES Flexibase

39894879

Analogs

6769489
6769491

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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)	-1.93	4.88	-132.87	1	7	-2	121	277.232	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.93	2.91	-72.06	2	7	-1	118	278.24	5	↓ MOL2 SDF SMILES Flexibase

39894880

Analogs

5796090
5796092
6051056

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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)	0.29	3.14	-56.58	1	5	-1	81	234.231	4	↓ MOL2 SDF SMILES Flexibase

39894881

Analogs

5796090
5796092
6051056

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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)	0.29	3.19	-59.91	1	5	-1	81	234.231	4	↓ MOL2 SDF SMILES Flexibase

39894882

Analogs

6051056

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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)	0.79	3.92	-55.77	1	5	-1	81	248.258	5	↓ MOL2 SDF SMILES Flexibase

39894883

Analogs

6051056

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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)	0.79	3.97	-56.12	1	5	-1	81	248.258	5	↓ MOL2 SDF SMILES Flexibase

39894884

Analogs

4423495
4423500

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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)	2.11	4.7	-59.35	1	5	-1	81	268.248	2	↓ MOL2 SDF SMILES Flexibase

39894885

Analogs

4423495
4423500

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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)	2.11	4.7	-59.34	1	5	-1	81	268.248	2	↓ MOL2 SDF SMILES Flexibase

39894886

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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)	2.09	4.73	-72.18	1	5	-1	81	268.248	2	↓ MOL2 SDF SMILES Flexibase

39894887

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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)	2.09	4.73	-72.16	1	5	-1	81	268.248	2	↓ MOL2 SDF SMILES Flexibase

39894888

Analogs

28167202
28167207
28167212

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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)	1.60	6.35	-57.77	1	5	-1	81	296.302	4	↓ MOL2 SDF SMILES Flexibase

39894889

Analogs

28167202
28167207
28167212

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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)	1.60	6.63	-54.78	1	5	-1	81	296.302	4	↓ MOL2 SDF SMILES Flexibase

39894890

Analogs

28167202
28167207
28167212

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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)	1.60	6.64	-54.81	1	5	-1	81	296.302	4	↓ MOL2 SDF SMILES Flexibase

39894891

Analogs

28167202
28167207
28167212

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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)	1.60	6.43	-58.43	1	5	-1	81	296.302	4	↓ MOL2 SDF SMILES Flexibase

39894892

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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)	1.25	5.55	-57.79	1	7	-1	99	356.354	6	↓ MOL2 SDF SMILES Flexibase

39894893

Analogs

28167202
28167207
28167212

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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)	1.25	5.83	-55.63	1	7	-1	99	356.354	6	↓ MOL2 SDF SMILES Flexibase

39894894

Analogs

28167202
28167207
28167212

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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)	1.25	5.84	-55.63	1	7	-1	99	356.354	6	↓ MOL2 SDF SMILES Flexibase

39894895

Analogs

28167202
28167207
28167212

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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)	1.25	5.65	-58.52	1	7	-1	99	356.354	6	↓ MOL2 SDF SMILES Flexibase

33445120

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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)	3.51	11.17	-21.13	1	9	0	102	485.544	6	↓ MOL2 SDF SMILES Flexibase

33445121

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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)	3.51	11.31	-21.15	1	9	0	102	485.544	6	↓ MOL2 SDF SMILES Flexibase

33445122

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)	4.18	11.46	-15.69	1	6	0	56	474.992	5	↓ MOL2 SDF SMILES Flexibase

33445123

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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)	4.18	11.64	-15.66	1	6	0	56	474.992	5	↓ MOL2 SDF SMILES Flexibase

35635743

Analogs

39294687

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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)	-0.23	-0.14	-11.37	3	3	0	55	148.165	0	↓ MOL2 SDF SMILES Flexibase

20123504

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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)	4.96	11.29	-49.08	2	3	1	37	329.508	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.96	9.8	-9.76	1	3	0	32	328.5	5	↓ MOL2 SDF SMILES Flexibase

20123506

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)	4.96	11.46	-43.42	2	3	1	37	329.508	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.96	10.47	-8.78	1	3	0	32	328.5	5	↓ MOL2 SDF SMILES Flexibase

20123508

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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)	4.96	11.09	-47.38	2	3	1	37	329.508	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.96	9.8	-7.92	1	3	0	32	328.5	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 281
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 = 281 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=281&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": "281"        

    });
</script>

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