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ZINC Item

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1345186

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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)	1.57	3.92	-7.82	1	4	0	55	179.175	2	↓ MOL2 SDF SMILES Flexibase

5135175

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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	0.19	-6.7	1	3	0	42	195.243	2	↓ MOL2 SDF SMILES Flexibase

31775920

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34962791
34962793
34962801
37048930

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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)	1.72	4.93	-9.36	0	4	0	43	182.614	1	↓ MOL2 SDF SMILES Flexibase

494924

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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)	1.15	4.32	-9.58	0	4	0	43	168.587	0	↓ MOL2 SDF SMILES Flexibase

26512698

Analogs

26512680

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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)	0.63	0.65	-9.71	2	4	0	65	161.164	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.63	1.1	-41.2	3	4	1	66	162.172	1	↓ MOL2 SDF SMILES Flexibase

26512722

Analogs

26512700

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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)	0.41	0.68	-10.05	2	4	0	65	161.164	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.41	1.11	-40.47	3	4	1	66	162.172	1	↓ MOL2 SDF SMILES Flexibase

20078685

Analogs

26512644

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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)	1.29	1.4	-9.62	2	3	0	52	166.205	1	↓ MOL2 SDF SMILES Flexibase

3603297

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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)	1.49	1.63	-7.31	2	3	0	52	166.205	1	↓ MOL2 SDF SMILES Flexibase

8618515

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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)	1.51	0.02	-5.25	2	3	0	48	110.116	1	↓ MOL2 SDF SMILES Flexibase

32917348

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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)	1.86	3.6	-13.05	2	1	0	26	157.263	1	↓ MOL2 SDF SMILES Flexibase

12336433

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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	1.41	-11.26	4	4	0	74	175.191	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	1.11	-32.92	5	4	1	76	176.199	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	1.39	-31.01	5	4	1	76	176.199	1	↓ MOL2 SDF SMILES Flexibase

405817

Analogs

625615
5739988
5739994
5739998
34344035

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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)	1.75	5.74	-12	0	4	0	48	223.253	3	↓ MOL2 SDF SMILES Flexibase

32917346

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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)	-0.28	2.73	-16.67	0	7	0	76	300.384	3	↓ MOL2 SDF SMILES Flexibase

32917340

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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)	2.19	9.5	-13.3	0	3	0	25	268.36	2	↓ MOL2 SDF SMILES Flexibase

5461869

Analogs

16538248

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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	7.29	-10.07	1	3	0	42	217.268	3	↓ MOL2 SDF SMILES Flexibase

32917338

Analogs

36723689
36732286

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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)	1.29	-0.21	-7.72	0	4	0	52	195.609	1	↓ MOL2 SDF SMILES Flexibase

32917336

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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	3.5	-7.2	0	4	0	52	271.707	2	↓ MOL2 SDF SMILES Flexibase

190610

Analogs

1504868
19092146

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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)	0.50	3.96	-9.32	0	5	0	66	195.174	4	↓ MOL2 SDF SMILES Flexibase

11025508

Analogs

25503617

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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)	1.40	2.81	-11.34	1	3	0	46	160.176	0	↓ MOL2 SDF SMILES Flexibase

32917314

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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	1.75	-15.93	3	6	0	94	232.243	2	↓ MOL2 SDF SMILES Flexibase

32917310

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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)	-0.33	2.25	-15.12	3	8	0	110	302.338	4	↓ MOL2 SDF SMILES Flexibase

32917307

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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)	1.43	2.58	-11.85	5	6	0	100	270.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	2.41	-39.41	6	6	1	101	271.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	2.32	-42.26	6	6	1	101	271.3	3	↓ MOL2 SDF SMILES Flexibase

32917303

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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)	0.94	1.55	-10.69	5	6	0	100	250.302	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	1.29	-40.71	6	6	1	101	251.31	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	1.38	-37.65	6	6	1	101	251.31	4	↓ MOL2 SDF SMILES Flexibase

32917302

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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)	0.94	1.52	-15.64	5	6	0	100	250.302	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	1.29	-40.7	6	6	1	101	251.31	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	1.38	-37.69	6	6	1	101	251.31	4	↓ MOL2 SDF SMILES Flexibase

32917298

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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)	1.44	1.89	-12.43	4	6	0	105	305.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	1.8	-47.05	3	6	-1	107	304.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.01	-48.59	3	6	-1	107	304.351	4	↓ MOL2 SDF SMILES Flexibase

5936877

Analogs

5936869

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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)	1.35	4.16	-9.65	3	4	0	72	227.267	3	↓ MOL2 SDF SMILES Flexibase

5936869

Analogs

5936877

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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)	1.35	4.15	-9.64	3	4	0	72	227.267	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	3.42	-32.97	4	4	1	73	228.275	3	↓ MOL2 SDF SMILES Flexibase

32917294

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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)	1.81	3.14	-9.67	2	4	0	65	221.285	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	2.98	-50.5	3	4	1	67	222.293	2	↓ MOL2 SDF SMILES Flexibase

32917293

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42810899

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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)	-0.16	-0.94	-43.34	3	6	-1	107	242.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.16	-1.12	-43.6	4	6	0	108	243.288	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.16	-1.1	-12.23	4	6	0	105	243.288	4	↓ MOL2 SDF SMILES Flexibase

32917291

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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)	0.07	2.64	-15.49	3	6	0	94	218.216	2	↓ MOL2 SDF SMILES Flexibase

32917287

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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)	1.78	3.4	-8.86	0	6	0	68	273.292	2	↓ MOL2 SDF SMILES Flexibase

32917281

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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)	-0.19	5.15	-15.67	3	7	0	97	301.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.19	5.43	-42.02	4	7	1	98	302.358	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.19	5.54	-46.47	4	7	1	98	302.358	4	↓ MOL2 SDF SMILES Flexibase

4347306

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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)	-0.52	-1.84	-41.41	3	6	-1	107	228.253	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.52	-2	-15.34	4	6	0	105	229.261	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.52	-2.23	-13.27	4	6	0	105	229.261	3	↓ MOL2 SDF SMILES Flexibase

32917279

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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)	0.70	0.56	-48.48	3	6	-1	107	270.334	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	0.49	-14.69	4	6	0	105	271.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	0.23	-10.88	4	6	0	105	271.342	5	↓ MOL2 SDF SMILES Flexibase

32917276

Analogs

34975347
34975380
36788275
36788276
36789606

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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)	0.12	1.31	-10.19	4	5	0	88	221.26	3	↓ MOL2 SDF SMILES Flexibase

331249

Analogs

8600961
36888232

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	1.36	-5.44	0	3	0	38	254.264	2	↓ MOL2 SDF SMILES Flexibase

32917274

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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)	0.33	-0.34	-47.32	3	6	-1	107	256.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	-0.4	-15.12	4	6	0	105	257.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	-0.66	-11.51	4	6	0	105	257.315	4	↓ MOL2 SDF SMILES Flexibase

8552731

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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	0.28	-13.58	4	5	0	88	193.206	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.53	0.02	-37.5	5	5	1	89	194.214	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.53	0.12	-35.77	5	5	1	89	194.214	2	↓ MOL2 SDF SMILES Flexibase

32917271

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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)	1.46	2.59	-14.6	5	6	0	100	270.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	2.42	-37.23	6	6	1	101	271.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	2.33	-38.8	6	6	1	101	271.3	3	↓ MOL2 SDF SMILES Flexibase

6450941

Analogs

36888268

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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)	4.31	1.36	-5.46	0	3	0	38	254.264	2	↓ MOL2 SDF SMILES Flexibase

32917269

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44241130
44241136

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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)	1.12	1.62	-12.32	4	6	0	97	251.286	4	↓ MOL2 SDF SMILES Flexibase

17970819

Analogs

34604779

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-2-E	Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	9500	0.64	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1_HUMAN	P09874	Poly [ADP-ribose] Polymerase-1, Human	9500	0.64	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)	0.99	3.46	-10.77	1	3	0	46	146.149	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	1.4	-44.99	0	3	-1	49	145.141	0	↓ MOL2 SDF SMILES Flexibase

32917265

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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	7.56	-10.92	0	5	0	72	265.272	1	↓ MOL2 SDF SMILES Flexibase

32917264

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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	8.72	-10.23	0	3	0	35	270.357	1	↓ MOL2 SDF SMILES Flexibase

32917249

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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)	2.53	5.2	-13.11	2	4	0	56	290.388	2	↓ MOL2 SDF SMILES Flexibase

13126614

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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)	2.93	3.72	-9.65	1	3	0	46	222.247	1	↓ MOL2 SDF SMILES Flexibase

2085436

Analogs

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Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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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)	1.99	6.07	-12.38	1	5	0	68	290.772	7	↓ MOL2 SDF SMILES Flexibase

13483168

Analogs

39236981

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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	5.85	-13.91	1	2	0	29	188.255	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	5.7	-45.99	0	2	-1	26	187.247	1	↓ MOL2 SDF SMILES Flexibase

8701441

Analogs

26511785
34975927

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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)	2.50	4.11	-6.64	3	4	0	64	217.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.11	-30.48	4	4	1	65	218.28	3	↓ MOL2 SDF SMILES Flexibase

32917210

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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)	2.25	5.68	-6.19	1	2	0	29	192.287	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = cdivbb
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'cdivbb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=cdivbb&filter.purchasability=purchasable

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', {
        "catalog.name": "cdivbb"        

    });
</script>

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