ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

360

Analogs

1846045

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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)	2.56	8.36	-60.18	0	3	-1	57	259.325	5	↓ MOL2 SDF SMILES Flexibase

409

Analogs

2278
35999642
36294079

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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)	2.96	6.5	-45.47	2	2	1	34	238.738	2	↓ MOL2 SDF SMILES Flexibase

530

Analogs

1999296

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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)	3.59	0.31	-6.9	1	2	0	37	240.302	1	↓ MOL2 SDF SMILES Flexibase

583

Analogs

27844230
27844236
27846846
27846853
27846861

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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)	1.73	6.64	-57.96	1	4	1	40	300.378	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	4.97	-13.48	0	4	0	39	299.37	1	↓ MOL2 SDF SMILES Flexibase

626

Analogs

204584
39102423
39102424
39110556
39110558

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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)	2.20	7.83	-34.69	1	2	1	22	196.314	2	↓ MOL2 SDF SMILES Flexibase

752024

Analogs

1234768
15635989
15635991
15635993

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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)	4.14	8.93	-6.94	1	4	0	64	436.129	5	↓ MOL2 SDF SMILES Flexibase

5780566

Analogs

5780567

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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)	4.32	-1.36	-8.88	0	2	0	29	297.832	2	↓ MOL2 SDF SMILES Flexibase

5780567

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5780566

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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)	4.32	-1.37	-8.87	0	2	0	29	297.832	2	↓ MOL2 SDF SMILES Flexibase

44018208

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Popular Name: octyl octyl

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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)	6.26	16.6	-15.45	0	8	0	109	530.658	12	↓ MOL2 SDF SMILES Flexibase

44018445

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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)	4.60	15.71	-18.84	0	8	0	109	522.594	8	↓ MOL2 SDF SMILES Flexibase

44018595

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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)	9.38	19.72	-7.59	0	3	0	36	622.934	1	↓ MOL2 SDF SMILES Flexibase

44018597

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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)	9.38	20.5	-5.77	0	3	0	36	622.934	1	↓ MOL2 SDF SMILES Flexibase

44018599

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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)	9.38	19.72	-8.03	0	3	0	36	622.934	1	↓ MOL2 SDF SMILES Flexibase

44018601

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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)	9.38	20.15	-5.91	0	3	0	36	622.934	1	↓ MOL2 SDF SMILES Flexibase

39893323

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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)	2.48	8.89	-15.17	0	5	0	76	270.288	2	↓ MOL2 SDF SMILES Flexibase

39893324

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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)	2.48	8.89	-15.16	0	5	0	76	270.288	2	↓ MOL2 SDF SMILES Flexibase

44240231

Analogs

1433125

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Popular Name: isopropyl isopropyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	3.39	-8.64	1	4	0	55	199.25	3	↓ MOL2 SDF SMILES Flexibase

7149129

Analogs

7149131
5318230
5318235

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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	0.01	-11.65	0	6	0	82	368.433	5	↓ MOL2 SDF SMILES Flexibase

7149131

Analogs

5318230
5318235
7149129

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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	-0.03	-11.66	0	6	0	82	368.433	5	↓ MOL2 SDF SMILES Flexibase

49793228

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50378-1-O	Mycobacterium Intracellulare (cluster #1 Of 1), Other	Other	5100	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50378	Z50378	Mycobacterium Intracellulare	5100	0.21	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)	5.61	13.66	-15.69	0	6	0	79	486.649	4	↓ MOL2 SDF SMILES Flexibase

49793234

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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	9.25	-48.94	1	5	1	49	386.512	6	↓ MOL2 SDF SMILES Flexibase

44243257

Analogs

36880213
26531615
20467563

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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)	0.99	1.93	-12.08	1	5	0	76	333.207	3	↓ MOL2 SDF SMILES Flexibase

8980808

Analogs

8980814

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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)	4.60	-0.45	-16.26	0	6	0	80	447.94	8	↓ MOL2 SDF SMILES Flexibase

8980814

Analogs

8980808

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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)	4.60	-0.59	-15.92	0	6	0	80	447.94	8	↓ MOL2 SDF SMILES Flexibase

61703787

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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	7.25	-6.04	0	2	0	26	258.239	3	↓ MOL2 SDF SMILES Flexibase

61703788

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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	7.25	-6.04	0	2	0	26	258.239	3	↓ MOL2 SDF SMILES Flexibase

40235431

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	8.91	-6.72	0	2	0	20	231.339	3	↓ MOL2 SDF SMILES Flexibase

40235433

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	8.8	-7.57	0	2	0	20	231.339	3	↓ MOL2 SDF SMILES Flexibase

31623040

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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)	3.88	7.1	-6.7	1	2	0	37	304.474	0	↓ MOL2 SDF SMILES Flexibase

32752761

Analogs

21736982
21736986

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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	8.85	-24.47	2	9	0	129	475.929	8	↓ MOL2 SDF SMILES Flexibase

32752762

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21736982
21736986

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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	9.29	-28.8	2	9	0	129	475.929	8	↓ MOL2 SDF SMILES Flexibase

62032684

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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	5.44	-35.34	1	3	1	31	200.302	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.21	-5.59	0	3	0	30	199.294	5	↓ MOL2 SDF SMILES Flexibase

62032685

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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	5.44	-35.74	1	3	1	31	200.302	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.44	-7.36	0	3	0	30	199.294	5	↓ MOL2 SDF SMILES Flexibase

34561089

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Popular Name: dimethyl dimethyl

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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)	1.91	9	-10.89	0	7	0	88	408.491	7	↓ MOL2 SDF SMILES Flexibase

62032990

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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)	2.12	9.9	-92.08	2	3	2	26	266.429	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	7.75	-33.01	1	3	1	25	265.421	3	↓ MOL2 SDF SMILES Flexibase

62032992

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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)	2.12	9.93	-91.98	2	3	2	26	266.429	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	7.75	-32.82	1	3	1	25	265.421	3	↓ MOL2 SDF SMILES Flexibase

35018252

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538220
3831035

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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)	1.41	4.69	-17.22	2	5	0	92	358.434	2	↓ MOL2 SDF SMILES Flexibase

62035198

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.55	6.4	-39.04	1	3	1	31	214.329	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	4.33	-5.2	0	3	0	30	213.321	6	↓ MOL2 SDF SMILES Flexibase

62035199

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.55	6.57	-34.38	1	3	1	31	214.329	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	4.71	-6.57	0	3	0	30	213.321	6	↓ MOL2 SDF SMILES Flexibase

62035200

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.56	7.17	-34.76	1	3	1	31	228.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	5.31	-6.31	0	3	0	30	227.348	6	↓ MOL2 SDF SMILES Flexibase

62035201

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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)	1.56	6.77	-40.42	1	3	1	31	228.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.63	-7.25	0	3	0	30	227.348	6	↓ MOL2 SDF SMILES Flexibase

62035202

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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)	1.56	6.78	-39.04	1	3	1	31	228.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.69	-5	0	3	0	30	227.348	6	↓ MOL2 SDF SMILES Flexibase

62035203

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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)	1.56	7	-39.37	1	3	1	31	228.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.9	-5.05	0	3	0	30	227.348	6	↓ MOL2 SDF SMILES Flexibase

62035204

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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)	2.24	7.82	-35.03	1	3	1	31	242.383	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	5.95	-6.24	0	3	0	30	241.375	7	↓ MOL2 SDF SMILES Flexibase

62035205

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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)	2.24	7.42	-40.94	1	3	1	31	242.383	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	5.22	-7.18	0	3	0	30	241.375	7	↓ MOL2 SDF SMILES Flexibase

62035206

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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)	2.24	7.42	-40.95	1	3	1	31	242.383	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	5.21	-7.17	0	3	0	30	241.375	7	↓ MOL2 SDF SMILES Flexibase

62035207

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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)	2.24	7.64	-39.82	1	3	1	31	242.383	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	5.54	-4.98	0	3	0	30	241.375	7	↓ MOL2 SDF SMILES Flexibase

62035208

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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	8.39	-40.11	1	3	1	31	256.41	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	6.25	-5.1	0	3	0	30	255.402	8	↓ MOL2 SDF SMILES Flexibase

62035209

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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	8.17	-41.15	1	3	1	31	256.41	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	6.03	-7.17	0	3	0	30	255.402	8	↓ MOL2 SDF SMILES Flexibase

62035210

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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	8.18	-41.01	1	3	1	31	256.41	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	6.04	-7.22	0	3	0	30	255.402	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 264
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 = 264 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=264&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": "264"        

    });
</script>

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