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)	7.04	11.79	-43.36	1	3	-1	60	455.703	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.04	9.83	-4.3	2	3	0	58	456.711	2	↓ MOL2 SDF SMILES Flexibase

71877942

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None

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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)	7.04	12.36	-55.79	1	3	-1	60	455.703	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.04	10.42	-6.29	2	3	0	58	456.711	2	↓ MOL2 SDF SMILES Flexibase

71877904

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None

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.79	12.16	-50.94	1	3	-1	60	455.703	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.79	10.25	-5.11	2	3	0	58	456.711	1	↓ MOL2 SDF SMILES Flexibase

8951996

Analogs

4097714

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Vendors

Molport
- MolPort-002-524-807
IBScreen NP
- STOCK1N-50647

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)	7.04	1.61	-55.07	1	3	-1	60	455.703	2	↓ MOL2 SDF SMILES Flexibase

8951993

Analogs

4097714

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Vendors

Molport
- MolPort-002-524-807
IBScreen NP
- STOCK1N-50647

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)	7.04	1.67	-60.77	1	3	-1	60	455.703	2	↓ MOL2 SDF SMILES Flexibase

3941105

Analogs

3947453
3947454
3947455
3947456
3978825

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None

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.79	1.9	-46.86	1	3	-1	60	455.703	1	↓ MOL2 SDF SMILES Flexibase

6066835

Analogs

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Popular Name: Sporogen Sporogen

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Vendors

Ryan Scientific
- 107-58221

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)	2.00	3.32	-8.64	1	3	0	50	248.322	1	↓ MOL2 SDF SMILES Flexibase

518797

Analogs

518798
5158323

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Element Store BB
- b2star-92228-45-0

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)	2.92	6.93	-18.27	0	5	0	65	286.283	3	↓ MOL2 SDF SMILES Flexibase

518798

Analogs

5158323
518797

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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)	2.92	6.93	-21.1	0	5	0	65	286.283	3	↓ MOL2 SDF SMILES Flexibase

6066904

Analogs

34997037

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None

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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)	3.49	-1.8	-10.05	2	5	0	68	344.407	4	↓ MOL2 SDF SMILES Flexibase

18061098

Analogs

34997037

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Popular Name: Malabaricano Malabaricano

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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)	3.49	4.36	-10.23	2	5	0	68	344.407	4	↓ MOL2 SDF SMILES Flexibase

6066913

Analogs

34997037

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None

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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)	3.49	-1.49	-10.56	2	5	0	68	344.407	4	↓ MOL2 SDF SMILES Flexibase

14762018

Analogs

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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)	3.20	5.37	-9.8	2	5	0	68	344.407	7	↓ MOL2 SDF SMILES Flexibase

485801

Analogs

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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)	3.20	5.03	-11	2	5	0	68	344.407	7	↓ MOL2 SDF SMILES Flexibase

14762020

Analogs

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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)	3.20	5.05	-10.88	2	5	0	68	344.407	7	↓ MOL2 SDF SMILES Flexibase

485799

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)	3.20	-0.84	-9.84	2	5	0	68	344.407	7	↓ MOL2 SDF SMILES Flexibase

13838494

Analogs

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Popular Name: Piperolein B Piperolein B

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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)	5.61	11.33	-11.94	0	4	0	39	343.467	8	↓ MOL2 SDF SMILES Flexibase

898881

Analogs

39451

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Vendors

Ambinter
- Amb6297454

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)	5.74	8.09	-9.06	3	5	0	87	408.494	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.74	9.08	-53.91	2	5	-1	90	407.486	5	↓ MOL2 SDF SMILES Flexibase

3873159

Analogs

39451

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Popular Name: Senegalensein Senegalensein

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Vendors

Ambinter
- Amb6297454

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)	5.74	8.12	-9.48	3	5	0	87	408.494	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.74	9.11	-54.29	2	5	-1	90	407.486	5	↓ MOL2 SDF SMILES Flexibase

14728212

Analogs

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None

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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)	-0.59	-7.75	-16.48	7	11	0	186	450.396	4	↓ MOL2 SDF SMILES Flexibase

14728213

Analogs

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None

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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)	-0.59	-8.15	-16.68	7	11	0	186	450.396	4	↓ MOL2 SDF SMILES Flexibase

14728214

Analogs

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None

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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)	-0.59	-8.42	-16.12	7	11	0	186	450.396	4	↓ MOL2 SDF SMILES Flexibase

14728215

Analogs

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None

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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)	-0.59	-8.52	-16.06	7	11	0	186	450.396	4	↓ MOL2 SDF SMILES Flexibase

4095719

Analogs

4096338
4096339
4096340

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Popular Name: Vomifoliol Vomifoliol

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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)	1.52	1.68	-7.79	2	3	0	58	224.3	2	↓ MOL2 SDF SMILES Flexibase

4096340

Analogs

4095719

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Popular Name: vomifoliol vomifoliol

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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)	1.52	1.68	-7.08	2	3	0	58	224.3	2	↓ MOL2 SDF SMILES Flexibase

4096338

Analogs

4096339
4096340
4095719

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Popular Name: vomifoliol vomifoliol

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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)	1.52	1.61	-7.02	2	3	0	58	224.3	2	↓ MOL2 SDF SMILES Flexibase

4096339

Analogs

4096340
4095719

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Popular Name: vomifoliol vomifoliol

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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)	1.52	1.61	-7.75	2	3	0	58	224.3	2	↓ MOL2 SDF SMILES Flexibase

14452023

Analogs

14452025
14452027
14452028
35454933
35454937

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Vendors

None

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)	2.76	5.28	-8.56	1	3	0	47	248.322	0	↓ MOL2 SDF SMILES Flexibase

14452025

Analogs

14452027
14452028
35454933
35454937
35454940

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Vendors

None

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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	6.13	-9.08	1	3	0	47	248.322	0	↓ MOL2 SDF SMILES Flexibase

14452027

Analogs

14452028
35454933
35454937
35454940
35454942

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Vendors

None

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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	5.21	-10.77	1	3	0	47	248.322	0	↓ MOL2 SDF SMILES Flexibase

14452028

Analogs

35454933
35454937
35454940
35454942
14452023

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Vendors

None

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)	2.76	5.3	-9.15	1	3	0	47	248.322	0	↓ MOL2 SDF SMILES Flexibase

26745304

Analogs

35454963
17021318

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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)	0.01	-8.76	-13.87	7	10	0	169	422.386	3	↓ MOL2 SDF SMILES Flexibase

26745309

Analogs

35454963
17021318

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Vendors

None

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)	0.01	-9.2	-23.38	7	10	0	169	422.386	3	↓ MOL2 SDF SMILES Flexibase

26745313

Analogs

35454963
17021318

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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)	0.01	-8.66	-18.52	7	10	0	169	422.386	3	↓ MOL2 SDF SMILES Flexibase

17021318

Analogs

26745304
26745309
26745313
35454963
5004354

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Vendors

NCI Plated 2007
- 115491

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)	0.01	-9.19	-15.45	7	10	0	169	422.386	3	↓ MOL2 SDF SMILES Flexibase

15208502

Analogs

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Vendors

Molport
- MolPort-001-740-488

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)	2.86	2.51	-3.89	2	2	0	40	238.371	1	↓ MOL2 SDF SMILES Flexibase

5736909

Analogs

6223245
12376523
14859228
14859229
14859230

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Vendors

And 3 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)	-0.43	-4.43	-7.27	4	6	0	99	270.281	4	↓ MOL2 SDF SMILES Flexibase

13130203

Analogs

13130205
13130207
13130209
33838190
33838192

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Vendors

None

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)	0.57	-4.03	-15.38	5	11	0	157	520.531	7	↓ MOL2 SDF SMILES Flexibase

13130205

Analogs

13130207
13130209
33838190
33838192
33838193

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Vendors

None

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)	0.57	-3.69	-15.85	5	11	0	157	520.531	7	↓ MOL2 SDF SMILES Flexibase

13130207

Analogs

13130209
33838190
33838192
33838193
68590721

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Vendors

None

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)	0.57	-3.54	-15.88	5	11	0	157	520.531	7	↓ MOL2 SDF SMILES Flexibase

13130209

Analogs

33838190
33838192
33838193
68590721
68590724

Draw Identity 99% 90% 80% 70%

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Vendors

None

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)	0.57	-3.36	-16.37	5	11	0	157	520.531	7	↓ MOL2 SDF SMILES Flexibase

4097895

Analogs

4097896
4348946
4348951
4348954
4348959

Draw Identity 99% 90% 80% 70%

Popular Name: Prunin Prunin

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Vendors

And 3 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)	0.33	-5.61	-13.8	6	10	0	166	434.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	-4.62	-60.53	5	10	-1	169	433.389	4	↓ MOL2 SDF SMILES Flexibase

4097896

Analogs

4348946
4348951
4348954
4348959
4972905

Draw Identity 99% 90% 80% 70%

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Vendors

And 1 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)	0.33	-5.63	-14.12	6	10	0	166	434.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	-4.64	-60.77	5	10	-1	169	433.389	4	↓ MOL2 SDF SMILES Flexibase

13515203

Analogs

4096336

Draw Identity 99% 90% 80% 70%

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Vendors

Molport
- MolPort-001-740-598

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)	0.20	-2.67	-12.79	4	7	0	116	310.302	5	↓ MOL2 SDF SMILES Flexibase

5167475

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

None

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)	1.84	7.36	-19.01	1	5	0	69	287.315	5	↓ MOL2 SDF SMILES Flexibase

12153092

Analogs

12153093
12153094
12153095
12419084
4349379

Draw Identity 99% 90% 80% 70%

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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)	-0.06	-7.44	-17.07	7	12	0	200	478.406	5	↓ MOL2 SDF SMILES Flexibase

12153093

Analogs

12153094
12153095
12419084
12153092

Draw Identity 99% 90% 80% 70%

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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)	-0.06	-7.29	-19.08	7	12	0	200	478.406	5	↓ MOL2 SDF SMILES Flexibase

12153094

Analogs

12153095
12419084
12153092

Draw Identity 99% 90% 80% 70%

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Vendors

Indofine
- 021228
TimTec
- ST50331652

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)	-0.06	-12.93	-20.17	7	12	0	200	478.406	5	↓ MOL2 SDF SMILES Flexibase

12153095

Analogs

12419084
4349379

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

None

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)	-0.06	-12.64	-22.11	7	12	0	200	478.406	5	↓ MOL2 SDF SMILES Flexibase

4027246

Analogs

4097981
4348410
4348428
4544766
4544767

Draw Identity 99% 90% 80% 70%

Popular Name: Fraxin Fraxin

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Vendors

And 9 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)	-0.78	-5.55	-19.44	5	10	0	159	370.31	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = acdiscnp-d
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 'acdiscnp-d' 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=acdiscnp-d&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": "acdiscnp-d"        

    });
</script>