ZINC 12

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)	3.01	1.74	-10.81	3	5	0	95	270.24	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	2.52	-45.75	2	5	-1	98	269.232	0	↓ MOL2 SDF SMILES Flexibase

3873418

Analogs

8584450
16943508
37858691
37858695

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Popular Name: DRB DRB

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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	-1.21	-10.86	3	6	0	88	319.144	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	-0.73	-37.42	4	6	1	89	320.152	2	↓ MOL2 SDF SMILES Flexibase

2528524

Analogs

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Popular Name: DNC014860 DNC014860

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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)	4.43	6.37	-7.11	1	2	0	29	433.723	0	↓ MOL2 SDF SMILES Flexibase

409280

Analogs

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And 44 More

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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)	1.97	1.78	-4.16	1	1	0	20	130.093	0	↓ MOL2 SDF SMILES Flexibase

3815419

Analogs

4546563
25757123

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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)	2.94	2.72	-7.57	3	3	0	61	288.387	0	↓ MOL2 SDF SMILES Flexibase

340411

Analogs

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And 8 More

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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	-1.32	-9.83	2	3	0	58	214.22	2	↓ MOL2 SDF SMILES Flexibase

14775883

Analogs

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Popular Name: DNC014843 DNC014843

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Vendors

ChemMol
- 44028396

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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)	3.27	6.05	-9.03	0	4	0	45	256.257	3	↓ MOL2 SDF SMILES Flexibase

4098644

Analogs

6117135

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Popular Name: ALOE-EMODIN ALOE-EMODIN

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And 29 More

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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	1.23	-12.42	3	5	0	95	270.24	1	↓ MOL2 SDF SMILES Flexibase

12504453

Analogs

4098893
4098894
12153281

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Popular Name: DNC014836 DNC014836

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Vendors

BioSynth
- W-200999

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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)	-1.95	-10.59	-7.8	5	5	0	93	175.184	0	↓ MOL2 SDF SMILES Flexibase

1088586

Analogs

1304776
12407774

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Popular Name: DNC014831 DNC014831

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And 8 More

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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)	1.83	5.13	-8.07	1	2	0	33	221.306	1	↓ MOL2 SDF SMILES Flexibase

2011298

Analogs

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Popular Name: Ethiofencarb Ethiofencarb

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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)	2.14	5.26	-9.19	1	3	0	38	225.313	5	↓ MOL2 SDF SMILES Flexibase

136138

Analogs

5849525
187

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Popular Name: Oxybenzone Oxybenzone

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And 40 More

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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	4.46	-8.1	1	3	0	47	228.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	5.24	-49.88	0	3	-1	49	227.239	3	↓ MOL2 SDF SMILES Flexibase

1021

Analogs

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Popular Name: Benzyl benzoate Benzyl benzoate

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And 31 More

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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)	3.70	9.11	-6.44	0	2	0	26	212.248	4	↓ MOL2 SDF SMILES Flexibase

267589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014813 DNC014813

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Vendors

TimTec
- ST51007753
Ambinter
- Amb9810219

Activity (Go SEA)

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)	3.29	-1.41	-12.99	2	6	0	75	291.314	2	↓ MOL2 SDF SMILES Flexibase

4096261

Analogs

13523524
13523529
13523533

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Popular Name: Protirelin Protirelin

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And 9 More

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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)	-2.03	0.18	-23.59	5	10	0	150	362.39	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.03	0.01	-48.98	6	10	1	152	363.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.91	-8.71	-54.13	6	10	1	160	363.398	6	↓ MOL2 SDF SMILES Flexibase

3995861

Analogs

7997513
14655816
17027438
27519907
31771386

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Popular Name: PICROTIN PICROTIN

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And 3 More

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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)	-2.23	2.63	-18.59	2	7	0	106	310.302	1	↓ MOL2 SDF SMILES Flexibase

406989

Analogs

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And 50 More

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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)	1.71	1.77	-3.35	1	1	0	20	130.093	0	↓ MOL2 SDF SMILES Flexibase

2146706

Analogs

37138061

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And 13 More

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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)	1.59	-1.25	-8.6	4	4	0	86	330.001	1	↓ MOL2 SDF SMILES Flexibase

28645580

Analogs

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Popular Name: DNC014787 DNC014787

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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)	4.11	5.16	-1.81	1	1	0	20	222.372	1	↓ MOL2 SDF SMILES Flexibase

342068

Analogs

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And 8 More

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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)	5.20	0.35	-9.19	1	2	0	29	340.22	2	↓ MOL2 SDF SMILES Flexibase

3861550

Analogs

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Popular Name: ANDROSTERONE ANDROSTERONE

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And 19 More

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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)	3.43	6.9	-6.34	1	2	0	37	290.447	0	↓ MOL2 SDF SMILES Flexibase

3875364

Analogs

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Popular Name: ETIOCHOLANOLONE ETIOCHOLANOLONE

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And 11 More

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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)	3.43	6.62	-6.45	1	2	0	37	290.447	0	↓ MOL2 SDF SMILES Flexibase

1544687

Analogs

13493521
13493522
13493523

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Popular Name: SJA-6017 SJA-6017

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Vendors

Bachem
- N-1855
Tractus
- TRA0036209

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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	4.53	-14.01	2	6	0	92	372.462	9	↓ MOL2 SDF SMILES Flexibase

297726

Analogs

5765155
39233971

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And 11 More

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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)	3.44	1.51	-6.94	1	2	0	37	206.285	3	↓ MOL2 SDF SMILES Flexibase

8678

Analogs

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Popular Name: DNC014753 DNC014753

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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	0.25	-2.45	1	1	0	20	304.171	2	↓ MOL2 SDF SMILES Flexibase

4081122

Analogs

3830196
3830197
3830198

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Popular Name: Alfaxalone Alfaxalone

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And 2 More

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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)	3.07	7.55	-8.46	1	3	0	54	332.484	1	↓ MOL2 SDF SMILES Flexibase

6483512

Analogs

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Popular Name: wedelolactone wedelolactone

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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)	2.30	0.77	-15.07	3	7	0	113	314.249	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	1.63	-43.84	2	7	-1	116	313.241	1	↓ MOL2 SDF SMILES Flexibase

11616881

Analogs

597316

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Popular Name: DNC014737 DNC014737

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Vendors

Vesino Industrial Co Ltd
- VZ21208

Activity (Go SEA)

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	0.41	-15.67	0	6	0	64	418.291	3	↓ MOL2 SDF SMILES Flexibase

597316

Analogs

11616881

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Popular Name: Bretazenil Bretazenil

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And 7 More

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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	10.5	-15.44	0	6	0	64	418.291	3	↓ MOL2 SDF SMILES Flexibase

58123

Analogs

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Popular Name: 6-Methylflavone 6-Methylflavone

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And 7 More

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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)	4.16	8.96	-9.99	0	2	0	30	236.27	1	↓ MOL2 SDF SMILES Flexibase

1933195

Analogs

1961543

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Popular Name: DNC014724 DNC014724

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And 1 More

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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)	4.19	2.42	-10.66	0	3	0	39	266.296	2	↓ MOL2 SDF SMILES Flexibase

13491190

Analogs

39119523

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Popular Name: DNC014723 DNC014723

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Vendors

Chembo Pharma
- KB-191927
Chemstep
- 75533

Activity (Go SEA)

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	6.84	-11.4	2	3	0	56	251.285	1	↓ MOL2 SDF SMILES Flexibase

521727

Analogs

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Popular Name: DNC014720 DNC014720

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Vendors

Vitas-M
- STK788037
eMolecules
- 4538481
BioBlocks
- A4469/0191102
Chemical Block
- A4469/0191102
IBScreen
- STOCK3S-86125

And 6 More

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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)	4.17	2.64	-11.94	0	3	0	39	266.296	2	↓ MOL2 SDF SMILES Flexibase

13491192

Analogs

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And 1 More

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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)	3.66	6.1	-11.06	1	3	0	50	252.269	1	↓ MOL2 SDF SMILES Flexibase

265292

Analogs

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Popular Name: DNC014715 DNC014715

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Vendors

Activity (Go SEA)

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)	4.95	1.65	-10.08	0	2	0	30	315.166	1	↓ MOL2 SDF SMILES Flexibase

13491189

Analogs

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Popular Name: DNC014713 DNC014713

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Vendors

Chembo Pharma
- KB-191922
Chemstep
- 75534

Activity (Go SEA)

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)	3.21	6.83	-10.39	2	3	0	56	251.285	1	↓ MOL2 SDF SMILES Flexibase

265995

Analogs

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Popular Name: DNC014710 DNC014710

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Vendors

Vitas-M
- STK888587
eMolecules
- 1310024
Asinex
- BAS01121723
IBScreen NP
- STOCK1N-45047
Innovapharm
- STT-00071978

And 4 More

Activity (Go SEA)

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)	4.61	2.73	-9.87	0	2	0	30	250.297	1	↓ MOL2 SDF SMILES Flexibase

6427

Analogs

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Popular Name: DIAZEPAM DIAZEPAM

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And 16 More

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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	6.91	-8.26	0	3	0	33	284.746	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.78	-30.37	1	3	1	34	285.754	1	↓ MOL2 SDF SMILES Flexibase

2569810

Analogs

34461098

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And 7 More

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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)	4.95	0.79	-13.07	1	4	0	55	283.327	7	↓ MOL2 SDF SMILES Flexibase

5640267

Analogs

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And 8 More

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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)	2.27	1.16	-15.04	3	7	0	109	330.292	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	1.45	-45.8	2	7	-1	112	329.284	3	↓ MOL2 SDF SMILES Flexibase

13474160

Analogs

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Popular Name: DNC014671 DNC014671

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And 4 More

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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)	2.36	4.04	-11.69	1	6	0	74	318.325	6	↓ MOL2 SDF SMILES Flexibase

3871987

Analogs

6483405

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Popular Name: centaureidin centaureidin

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Vendors

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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)	2.28	1.66	-15.02	3	8	0	119	360.318	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.83	1.54	-25.17	3	8	0	119	360.318	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	2.92	-62.02	2	8	-1	121	359.31	4	↓ MOL2 SDF SMILES Flexibase

598089

Analogs

34527023

Draw Identity 99% 90% 80% 70%

Popular Name: ABT-751 ABT-751

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Vendors

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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)	3.33	3.28	-12.76	3	7	0	101	371.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	3.22	-44.02	2	7	-1	103	370.41	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = ttd
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 'ttd' 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=ttd&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": "ttd"        

    });
</script>