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ZINC Item

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13086560

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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)	4.01	11.72	-55.7	1	8	-1	113	454.919	6	↓ MOL2 SDF SMILES Flexibase

140998

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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)	3.24	7.75	-36.89	2	4	1	55	296.774	4	↓ MOL2 SDF SMILES Flexibase

4718896

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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)	2.76	4.82	-64.98	3	10	-1	160	374.72	5	↓ MOL2 SDF SMILES Flexibase

13152001

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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)	2.76	5.22	-64.8	3	10	-1	160	374.72	5	↓ MOL2 SDF SMILES Flexibase

13543803

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4249695
4249697

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	4.05	-47.9	1	5	-1	78	271.325	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	5.81	-8.47	2	5	0	74	272.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.01	-11.27	2	5	0	74	272.333	3	↓ MOL2 SDF SMILES Flexibase

32964501

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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)	1.64	7.27	-16.24	1	8	0	110	427.511	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	7.26	-98.97	3	8	2	113	429.527	3	↓ MOL2 SDF SMILES Flexibase

13574311

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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)	0.58	2.92	-19.11	1	9	0	124	434.499	7	↓ MOL2 SDF SMILES Flexibase

2682856

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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)	3.79	10.67	-63.58	3	9	-1	139	490.732	9	↓ MOL2 SDF SMILES Flexibase

2682855

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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)	3.79	10.7	-62.87	3	9	-1	139	490.732	9	↓ MOL2 SDF SMILES Flexibase

36095588

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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)	-0.85	3.1	-38.28	2	7	1	85	378.836	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.85	3.9	-15.31	1	7	0	88	377.828	4	↓ MOL2 SDF SMILES Flexibase

2908159

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39915631

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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)	3.46	7.83	-16.49	0	9	0	111	409.379	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.47	-61.94	5	8	1	132	423.474	6	↓ MOL2 SDF SMILES Flexibase

6475165

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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	12.11	-58.74	0	8	-1	104	440.501	5	↓ MOL2 SDF SMILES Flexibase

4909828

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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)	2.60	7.56	-44.6	3	5	1	63	376.477	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.38	-11.07	2	5	0	61	375.469	6	↓ MOL2 SDF SMILES Flexibase

13659244

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	6.91	-49.55	1	8	-1	124	462.536	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	5.49	-104.28	0	8	-2	130	461.528	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	7.9	-15.61	2	8	0	124	463.544	6	↓ MOL2 SDF SMILES Flexibase

1059822

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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)	4.15	13.08	-57.84	1	8	-1	113	472.55	8	↓ MOL2 SDF SMILES Flexibase

13544918

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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)	2.92	7.08	-43.42	2	10	-1	153	407.362	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.19	-21.73	3	10	0	150	408.37	7	↓ MOL2 SDF SMILES Flexibase

4909569

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	6.98	-57.15	3	7	1	81	400.43	5	↓ MOL2 SDF SMILES Flexibase

4909043

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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)	3.11	9.62	-57.71	3	8	1	108	397.455	6	↓ MOL2 SDF SMILES Flexibase

37866807

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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	2.71	-55.02	1	8	-1	118	463.538	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	4.79	-20.57	2	8	0	115	464.546	6	↓ MOL2 SDF SMILES Flexibase

2933770

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.79	11.21	-72.1	1	6	-1	95	433.443	5	↓ MOL2 SDF SMILES Flexibase

4302827

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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	7.73	-55.92	1	4	-1	73	290.298	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	8.51	-107.98	0	4	-2	76	289.29	3	↓ MOL2 SDF SMILES Flexibase

2268720

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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)	4.21	10.37	-49.57	0	9	-1	145	420.151	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	9.38	-12.75	1	9	0	142	421.159	4	↓ MOL2 SDF SMILES Flexibase

13497035

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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)	3.12	8	-18.54	1	8	0	114	406.803	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	9.07	-51.18	0	8	-1	117	405.795	4	↓ MOL2 SDF SMILES Flexibase

2067167

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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)	4.80	13.7	-44.5	1	9	-1	144	458.45	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	11.66	-11.11	2	9	0	141	459.458	3	↓ MOL2 SDF SMILES Flexibase

2067168

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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)	4.80	13.57	-45.82	1	9	-1	144	458.45	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	12.49	-11	2	9	0	141	459.458	3	↓ MOL2 SDF SMILES Flexibase

908901

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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)	2.04	4.82	-53.3	1	9	-1	123	420.419	8	↓ MOL2 SDF SMILES Flexibase

2578385

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4959447
4959448
13151540
13151541
871766

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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)	4.70	9.77	-56.42	1	5	-1	71	413.247	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.70	7.8	-9.4	2	5	0	68	414.255	2	↓ MOL2 SDF SMILES Flexibase

4959448

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13151540
13151541
2578385

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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)	4.70	9.06	-54.52	1	5	-1	71	413.247	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.70	7.08	-8.76	2	5	0	68	414.255	2	↓ MOL2 SDF SMILES Flexibase

4959447

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4959448
13151540
13151541
2578385

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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)	4.70	8.68	-58	1	5	-1	71	413.247	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.70	6.7	-10.6	2	5	0	68	414.255	2	↓ MOL2 SDF SMILES Flexibase

871766

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2578385
4959447
4959448

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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)	4.70	9.44	-53.94	1	5	-1	71	413.247	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.70	7.47	-9.1	2	5	0	68	414.255	2	↓ MOL2 SDF SMILES Flexibase

711990

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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)	3.22	10.14	-60.75	1	6	-1	96	392.478	8	↓ MOL2 SDF SMILES Flexibase

2370298

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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)	2.05	5.54	-63.72	2	8	-1	115	452.588	8	↓ MOL2 SDF SMILES Flexibase

18093980

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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)	4.75	7.59	-47.54	1	8	-1	124	488.574	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	6.14	-103.83	0	8	-2	130	487.566	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.22	8.6	-18.63	2	8	0	124	489.582	6	↓ MOL2 SDF SMILES Flexibase

13125717

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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)	2.35	6.99	-15.94	2	9	0	130	401.35	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	7.91	-38.56	1	9	-1	133	400.342	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	8.43	-36.49	1	9	-1	133	400.342	6	↓ MOL2 SDF SMILES Flexibase

49590497

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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)	4.29	12.23	-101.32	0	8	-2	120	467.499	10	↓ MOL2 SDF SMILES Flexibase

8496711

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8496715
666834

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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)	3.61	11.54	-75.1	1	9	-1	134	465.825	6	↓ MOL2 SDF SMILES Flexibase

5090770

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15987823

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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)	4.67	11.57	-62.21	2	6	-1	90	398.851	7	↓ MOL2 SDF SMILES Flexibase

8595571

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8595569

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Popular Name: CID 16020046 CID 16020046

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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)	4.56	10.08	-53.64	2	7	-1	109	424.436	4	↓ MOL2 SDF SMILES Flexibase

1780046

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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)	4.93	11.67	-39.79	2	4	1	55	344.475	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	12.27	-22.04	1	4	0	58	343.467	8	↓ MOL2 SDF SMILES Flexibase

6199441

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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)	4.30	6.43	-13.96	1	5	0	79	358.444	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.30	6.33	-12.89	1	5	0	79	358.444	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	4.49	-58.44	0	5	-1	82	357.436	3	↓ MOL2 SDF SMILES Flexibase

49590486

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	12.9	-101.44	0	8	-2	120	481.526	10	↓ MOL2 SDF SMILES Flexibase

36145028

Analogs

36201118
4739296
9934643

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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)	3.72	9.4	-18.73	1	8	0	119	399.399	4	↓ MOL2 SDF SMILES Flexibase

2866528

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.01	5.9	-58.44	2	7	-1	119	457.534	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	6.67	-104.83	1	7	-2	122	456.526	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	5.92	-98.41	1	7	-2	121	456.526	6	↓ MOL2 SDF SMILES Flexibase

4041349

Analogs

2120343

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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)	4.26	12.55	-54.71	0	5	-1	83	347.346	4	↓ MOL2 SDF SMILES Flexibase

13545157

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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)	3.22	4.79	-66.36	2	10	-1	149	504.595	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	3.48	-104.35	1	10	-2	152	503.587	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	4.78	-28.68	3	10	0	147	505.603	7	↓ MOL2 SDF SMILES Flexibase

5171184

Analogs

5171181

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.56	9.87	-52.96	1	5	-1	85	367.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.56	7.89	-13.18	2	5	0	82	368.458	7	↓ MOL2 SDF SMILES Flexibase

5171181

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5171184

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.56	9.87	-54.49	1	5	-1	85	367.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.56	7.89	-13.43	2	5	0	82	368.458	7	↓ MOL2 SDF SMILES Flexibase

6089033

Analogs

8997046
12604080

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	3.75	-54.28	3	12	-1	192	499.51	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	4.28	-23.38	4	12	0	190	500.518	7	↓ MOL2 SDF SMILES Flexibase

836661

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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)	3.14	7.42	-69.83	3	7	-1	106	435.696	8	↓ MOL2 SDF SMILES Flexibase

836658

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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)	3.14	7.42	-71.41	3	7	-1	106	435.696	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = bindingdb
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 'bindingdb' 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=bindingdb&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": "bindingdb"        

    });
</script>

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