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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

81447

Analogs

732134
732141
732151
732153
732161

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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	8.96	-8.83	0	3	0	35	266.275	3	↓ MOL2 SDF SMILES Flexibase

555305

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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)	2.52	3.68	-8.96	0	2	0	22	217.243	2	↓ MOL2 SDF SMILES Flexibase

3885097

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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)	3.87	-0.53	-8.22	0	3	0	43	259.33	3	↓ MOL2 SDF SMILES Flexibase

3885099

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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)	4.58	2.3	-12.04	0	3	0	38	342.192	3	↓ MOL2 SDF SMILES Flexibase

2522275

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)	4.45	10.17	-12.52	0	3	0	39	297.741	3	↓ MOL2 SDF SMILES Flexibase

3885102

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)	4.93	5.48	-21.49	0	4	0	39	421.422	4	↓ MOL2 SDF SMILES Flexibase

3885103

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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)	5.30	3.95	-7.63	0	2	0	22	418.64	3	↓ MOL2 SDF SMILES Flexibase

22171819

Analogs

22171823
36786883
36786884
36788742
36788743

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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)	0.02	0.32	-46.44	3	3	1	40	185.291	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	-0.08	-2.3	2	3	0	38	184.283	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	2.6	-30.82	3	3	1	40	185.291	3	↓ MOL2 SDF SMILES Flexibase

19473715

Analogs

37080164
37080165
37081294
37081295
37097483

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	4.95	-31.07	2	2	1	16	197.346	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	4.49	-39.58	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	6.37	-100.85	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase

6755998

Analogs

34369629

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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)	1.27	0.34	-5.54	3	3	0	59	116.164	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.27	0.28	-31.27	4	3	1	60	117.172	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.27	0.37	-30.97	4	3	1	60	117.172	3	↓ MOL2 SDF SMILES Flexibase

20285780

Analogs

21814020
21816656

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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)	-1.01	-0.36	-48.75	4	4	1	73	166.204	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.01	-1.76	-12.79	3	4	0	68	165.196	4	↓ MOL2 SDF SMILES Flexibase

36379428

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)	1.23	3.2	-36.72	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.87	-0.96	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	3.85	-26.43	2	2	1	16	183.319	1	↓ MOL2 SDF SMILES Flexibase

36904505

Analogs

45663848
45663849
36746790
36746791
36792232

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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	8.79	-112.2	3	2	2	21	234.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.57	-37.79	2	2	1	20	233.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	7.6	-34.5	2	2	1	16	233.379	5	↓ MOL2 SDF SMILES Flexibase

36379578

Analogs

41797642
43444743
43444744
33978628

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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)	-1.65	3.77	-32.9	2	4	0	57	198.266	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.65	5.1	-75.4	3	4	1	61	199.274	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.65	2.95	-59.28	2	4	0	60	198.266	2	↓ MOL2 SDF SMILES Flexibase

13476226

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.74	7.4	-8.44	1	4	0	62	295.136	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.74	7.68	-8.69	1	4	0	62	295.136	5	↓ MOL2 SDF SMILES Flexibase

601242

Analogs

896512
22060611
22060614
22060623
22060626

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	729	0.26	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	280	0.28	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	589	0.26	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	3	0.36	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3162	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	1.1	0.38	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	0.537031796	0.39	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	0.74	0.39	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	0.812830516	0.39	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	729	0.26	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	280	0.28	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	588.843655	0.26	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1.1	0.38	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	0.537031796	0.39	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	0.74	0.39	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	0.812830516	0.39	Binding ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	729	0.26	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	280	0.28	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	588.843655	0.26	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1258.92541	0.25	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)	2.08	9.59	-42.69	3	10	1	114	452.491	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	9.28	-18.46	2	10	0	112	451.483	4	↓ MOL2 SDF SMILES Flexibase

19171884

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)	-0.98	-0.06	-34.48	4	3	1	52	117.172	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.98	-0.9	-41.71	4	3	1	49	117.172	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.98	-0.62	-3.31	3	3	0	47	116.164	2	↓ MOL2 SDF SMILES Flexibase

34551728

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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)	1.13	5.36	-12.07	1	3	0	38	174.203	1	↓ MOL2 SDF SMILES Flexibase

381836

Analogs

32104122
36789612
36791747
36791749
36791751

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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	5.39	-8.43	2	3	0	46	218.3	3	↓ MOL2 SDF SMILES Flexibase

20284178

Analogs

36753164

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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	5.46	-8.95	2	2	0	39	226.251	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	5.91	-36.71	3	2	1	40	227.259	2	↓ MOL2 SDF SMILES Flexibase

36904198

Analogs

42205501
42205504
36803895

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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)	4.06	7.36	-3.43	0	1	0	9	340.986	4	↓ MOL2 SDF SMILES Flexibase

6031399

Analogs

39320533
5923439
5954485
5954526

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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)	1.16	0.99	-2.77	1	1	0	20	86.134	1	↓ MOL2 SDF SMILES Flexibase

39947122

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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)	4.89	11.1	-8.49	0	4	0	53	464.943	4	↓ MOL2 SDF SMILES Flexibase

12505676

Analogs

36751699

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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)	2.42	4.34	-4.12	1	1	0	12	151.184	0	↓ MOL2 SDF SMILES Flexibase

20177354

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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)	0.21	0.28	-5.9	1	2	0	36	84.122	1	↓ MOL2 SDF SMILES Flexibase

19402929

Analogs

37860722
37861084
37983966
37983967

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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)	1.14	2.98	-6.89	0	4	0	42	261.108	1	↓ MOL2 SDF SMILES Flexibase

57217481

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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)	3.77	6.92	-1.93	0	0	0	0	263.96	1	↓ MOL2 SDF SMILES Flexibase

21952235

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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)	1.05	3.91	-12.99	1	3	0	41	191.23	1	↓ MOL2 SDF SMILES Flexibase

19972462

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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)	2.81	6.53	-5.27	0	1	0	17	225.085	0	↓ MOL2 SDF SMILES Flexibase

295021

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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	7.26	-10.71	0	3	0	35	214.268	2	↓ MOL2 SDF SMILES Flexibase

4228180

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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)	1.16	7.33	-8.17	0	5	0	70	242.271	6	↓ MOL2 SDF SMILES Flexibase

36960699

Analogs

34979014

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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)	2.63	6.8	-7.37	1	3	0	42	285.088	1	↓ MOL2 SDF SMILES Flexibase

5140680

Analogs

34956770

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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)	1.33	-2.18	-3.89	1	2	0	23	151.209	2	↓ MOL2 SDF SMILES Flexibase

487065

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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)	1.31	0.35	-8.62	1	3	0	46	160.176	1	↓ MOL2 SDF SMILES Flexibase

19256612

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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	1.66	-6.45	2	2	0	50	126.203	2	↓ MOL2 SDF SMILES Flexibase

2546115

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21787379
21810951
21810953
21810955
21810957

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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)	5.03	1.42	-2.07	1	1	0	12	191.318	4	↓ MOL2 SDF SMILES Flexibase

22176389

Analogs

32161692
32161694
33951487
5019480
5019485

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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)	2.88	4.62	-4.17	0	1	0	13	154.253	1	↓ MOL2 SDF SMILES Flexibase

2539356

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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)	0.95	0.64	-4.31	0	2	0	29	119.551	3	↓ MOL2 SDF SMILES Flexibase

19479038

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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	-0.17	-11.12	2	2	0	35	105.162	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	0.08	-37.89	1	2	-1	33	104.154	2	↓ MOL2 SDF SMILES Flexibase

15443516

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15443518

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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)	-0.47	2.62	-10.54	1	5	0	64	184.195	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.47	3.15	-33.05	2	5	1	66	185.203	4	↓ MOL2 SDF SMILES Flexibase

34481194

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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)	0.75	7.63	-14.71	0	4	0	48	205.192	3	↓ MOL2 SDF SMILES Flexibase

34939709

Analogs

34939710
34939711
34939712
42175485
42175487

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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)	1.23	1.17	-7.07	2	3	0	52	138.17	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	1.11	-25.64	3	3	1	53	139.178	1	↓ MOL2 SDF SMILES Flexibase

19261843

Analogs

37006840
37006841
37006842
37027841
37045204

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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	2.04	-15.28	3	4	0	64	194.234	3	↓ MOL2 SDF SMILES Flexibase

389602

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39125671

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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)	1.65	1.69	-6.95	1	2	0	29	142.129	1	↓ MOL2 SDF SMILES Flexibase

388277

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34597543
36456569

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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)	2.31	-1.69	-3.72	1	1	0	20	201.063	1	↓ MOL2 SDF SMILES Flexibase

36165

Analogs

3664258

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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)	0.08	1.3	-5.81	2	6	0	85	182.183	1	↓ MOL2 SDF SMILES Flexibase

39947468

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39947466

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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)	1.80	3.57	-12.17	1	2	0	44	179.194	3	↓ MOL2 SDF SMILES Flexibase

34404864

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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)	0.62	0.54	-8.87	2	3	0	41	150.609	3	↓ MOL2 SDF SMILES Flexibase

39947477

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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)	1.19	-2.23	-21.63	4	5	0	91	220.257	2	↓ MOL2 SDF SMILES Flexibase

2271836

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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	5	-8.58	0	2	0	26	160.172	3	↓ MOL2 SDF SMILES Flexibase

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page.num = 1
catalog.name = enaminebb
filter.purchasability = purchasable

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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 'enaminebb' 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

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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        "catalog.name": "enaminebb"        

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