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ZINC Item

Suppliers, Protomers, & Similar Substances

9421893

Analogs

5354954
5354957

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.94	-2.84	-11.55	1	10	0	124	360.326	1	↓ MOL2 SDF SMILES Flexibase

31623149

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	2.66	-7.2	2	5	0	75	262.309	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	0.9	-39.64	1	5	-1	82	261.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	0.92	-39.21	1	5	-1	82	261.301	2	↓ MOL2 SDF SMILES Flexibase

17989095

Analogs

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Popular Name: methyl methyl

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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)	3.06	8.37	-12.95	2	9	0	121	460.49	7	↓ MOL2 SDF SMILES Flexibase

17989101

Analogs

3984940
3984941
3985007
3985008

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Popular Name: methyl methyl

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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)	1.09	3.65	-12.25	2	9	0	121	370.365	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.49	-40.22	3	9	1	123	371.373	6	↓ MOL2 SDF SMILES Flexibase

36113018

Analogs

19931811

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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)	1.91	4.82	-11.92	2	10	0	128	435.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	2.32	-38.45	1	10	-1	134	434.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	4.59	-50.28	2	10	0	135	435.44	3	↓ MOL2 SDF SMILES Flexibase

36329867

Analogs

8974941
8974942

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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)	1.34	4.79	-11.25	1	11	0	128	431.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	4.63	-52.54	1	11	0	136	431.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.09	2.28	-42.39	0	11	-1	134	430.441	5	↓ MOL2 SDF SMILES Flexibase

36331984

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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)	2.46	9.81	-11.57	0	9	0	86	485.544	2	↓ MOL2 SDF SMILES Flexibase

36338950

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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	10.07	-9.41	0	7	0	74	392.459	0	↓ MOL2 SDF SMILES Flexibase

36338951

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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	10.04	-9.45	0	7	0	74	392.459	0	↓ MOL2 SDF SMILES Flexibase

36543634

Analogs

36543636

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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	0.9	-35.16	2	13	-1	172	471.402	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.28	-1.59	-101.05	1	13	-2	178	470.394	2	↓ MOL2 SDF SMILES Flexibase

36543636

Analogs

36543634

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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	0.8	-35.65	2	13	-1	172	471.402	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.28	-1.66	-98.74	1	13	-2	178	470.394	2	↓ MOL2 SDF SMILES Flexibase

13281921

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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)	3.55	7.09	-11.38	2	7	0	97	415.449	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	7.37	-41.69	3	7	1	99	416.457	7	↓ MOL2 SDF SMILES Flexibase

13545632

Analogs

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Popular Name: Barbital Barbital

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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)	0.74	-0.67	-5.46	2	5	0	75	184.195	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	-3.18	-35.95	1	5	-1	82	183.187	2	↓ MOL2 SDF SMILES Flexibase

13545634

Analogs

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Popular Name: Pentobarbital Pentobarbital

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104301-2-O	GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other	Other	1700	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104301	Z104301	GABA-A Receptor; Anion Channel	1700	0.50	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	1.22	-4.96	2	5	0	75	226.276	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	-1.29	-36.41	1	5	-1	82	225.268	4	↓ MOL2 SDF SMILES Flexibase

13545636

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Popular Name: Pentobarbital Pentobarbital

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104301-2-O	GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other	Other	1700	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104301	Z104301	GABA-A Receptor; Anion Channel	1700	0.50	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	1.21	-4.95	2	5	0	75	226.276	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	-1.29	-36.4	1	5	-1	82	225.268	4	↓ MOL2 SDF SMILES Flexibase

59417322

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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)	0.72	5.66	-7.33	0	6	0	71	289.335	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.72	6.11	-37.04	1	6	1	72	290.343	4	↓ MOL2 SDF SMILES Flexibase

59417323

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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	7.21	-7.23	0	6	0	71	317.389	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	7.67	-37.14	1	6	1	72	318.397	6	↓ MOL2 SDF SMILES Flexibase

59417325

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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)	2.08	8.77	-9.07	0	7	0	80	395.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	9.23	-39.92	1	7	1	81	396.467	7	↓ MOL2 SDF SMILES Flexibase

59417326

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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)	1.66	9.27	-8.59	0	7	0	80	381.432	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	9.73	-38.25	1	7	1	81	382.44	6	↓ MOL2 SDF SMILES Flexibase

59417327

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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)	3.16	10.47	-7.64	0	6	0	71	393.487	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	10.93	-38.04	1	6	1	72	394.495	6	↓ MOL2 SDF SMILES Flexibase

59417328

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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)	2.44	9.39	-8.98	0	7	0	80	409.486	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	9.85	-39.86	1	7	1	81	410.494	7	↓ MOL2 SDF SMILES Flexibase

59417329

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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	9.35	-9.17	0	7	0	80	407.47	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	9.81	-40.01	1	7	1	81	408.478	8	↓ MOL2 SDF SMILES Flexibase

59417331

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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	2.46	-7.63	2	6	0	88	289.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	-0.1	-36.9	1	6	-1	94	288.327	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	-0.05	-36.51	1	6	-1	94	288.327	5	↓ MOL2 SDF SMILES Flexibase

59417332

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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	2.48	-7.56	2	6	0	88	289.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	-0.02	-36.69	1	6	-1	94	288.327	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	-0.09	-37.41	1	6	-1	94	288.327	5	↓ MOL2 SDF SMILES Flexibase

59417334

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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)	2.97	8.8	-11.58	1	8	0	101	458.518	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.23	-41.03	0	8	-1	108	457.51	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	9.25	-42.89	2	8	1	103	459.526	9	↓ MOL2 SDF SMILES Flexibase

59417335

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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)	1.89	7.28	-10.5	1	8	0	101	422.485	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	4.68	-42.06	0	8	-1	108	421.477	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	8.19	-79.79	3	8	2	104	424.501	8	↓ MOL2 SDF SMILES Flexibase

59417336

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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)	1.89	7.51	-11.52	1	8	0	101	422.485	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	4.91	-44.36	0	8	-1	108	421.477	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	7.97	-41.76	2	8	1	103	423.493	8	↓ MOL2 SDF SMILES Flexibase

60021826

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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)	0.34	0.3	-24.21	3	13	0	165	516.459	5	↓ MOL2 SDF SMILES Flexibase

60021833

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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)	0.43	-0.05	-17.36	3	13	0	165	516.459	5	↓ MOL2 SDF SMILES Flexibase

13681986

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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)	2.67	7.19	-10.16	1	8	0	88	429.86	5	↓ MOL2 SDF SMILES Flexibase

1383620

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.28	3.42	-9.06	0	7	0	84	242.231	3	↓ MOL2 SDF SMILES Flexibase

1383621

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.28	3.39	-9.06	0	7	0	84	242.231	3	↓ MOL2 SDF SMILES Flexibase

1383639

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.12	2.58	-8.17	0	7	0	83	270.285	4	↓ MOL2 SDF SMILES Flexibase

1383660

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	1.65	-11.39	0	6	0	74	343.166	3	↓ MOL2 SDF SMILES Flexibase

1383665

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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	11.02	-18.92	0	7	0	92	550.203	6	↓ MOL2 SDF SMILES Flexibase

1383674

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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)	1.34	1.17	-9.8	0	6	0	74	353.172	3	↓ MOL2 SDF SMILES Flexibase

1383675

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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)	4.22	1.71	-22.66	0	7	0	91	530.191	6	↓ MOL2 SDF SMILES Flexibase

1383678

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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)	-0.24	2.13	-10.49	0	7	0	83	254.242	4	↓ MOL2 SDF SMILES Flexibase

1383684

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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	0	-6.57	0	5	0	57	494.183	4	↓ MOL2 SDF SMILES Flexibase

2347331

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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	-1.36	-16.4	0	10	0	104	411.418	0	↓ MOL2 SDF SMILES Flexibase

2347332

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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	-1.24	-16.41	0	10	0	104	411.418	0	↓ MOL2 SDF SMILES Flexibase

2347655

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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	0.7	-16.49	0	9	0	95	431.452	1	↓ MOL2 SDF SMILES Flexibase

2347657

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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	0.73	-16.48	0	9	0	95	431.452	1	↓ MOL2 SDF SMILES Flexibase

2574922

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4085830

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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)	-0.24	3.58	-6.71	0	5	0	58	184.195	2	↓ MOL2 SDF SMILES Flexibase

2576761

Analogs

36756161
36756475
36756476
36756485
36756486

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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)	0.36	4.71	-5.92	0	5	0	58	212.249	2	↓ MOL2 SDF SMILES Flexibase

2986592

Analogs

3629820
3629821
5327802
5327810
33755172

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Popular Name: Eterobarb Eterobarb

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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	-8.23	0	7	0	76	320.345	6	↓ MOL2 SDF SMILES Flexibase

3591124

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP13-1-E	Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic	Eukaryotes	65	0.44	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	81	0.43	Binding ≤ 10μM
MMP3-2-E	Matrix Metalloproteinase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2000	0.35	Binding ≤ 10μM
MMP8-4-E	Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic	Eukaryotes	81	0.43	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	52	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP13_HUMAN	P45452	Matrix Metalloproteinase 13, Human	65	0.44	Binding ≤ 1μM
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	81	0.43	Binding ≤ 1μM
MMP9_HUMAN	P14780	Matrix Metalloproteinase 9, Human	52	0.44	Binding ≤ 1μM
MMP2_HUMAN	P08253	Matrix Metalloproteinase-2, Human	80	0.43	Binding ≤ 1μM
MMP13_HUMAN	P45452	Matrix Metalloproteinase 13, Human	65	0.44	Binding ≤ 10μM
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	2000	0.35	Binding ≤ 10μM
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	81	0.43	Binding ≤ 10μM
MMP9_HUMAN	P14780	Matrix Metalloproteinase 9, Human	52	0.44	Binding ≤ 10μM
MMP2_HUMAN	P08253	Matrix Metalloproteinase-2, Human	80	0.43	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	-1.76	-7.7	2	6	0	84	310.309	3	↓ MOL2 SDF SMILES Flexibase

4888423

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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)	2.54	-2.88	-9.91	1	6	0	78	361.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	-1.9	-40.29	2	6	1	80	362.475	6	↓ MOL2 SDF SMILES Flexibase

54959636

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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)	1.20	6.88	-9.31	0	8	0	79	403.479	6	↓ MOL2 SDF SMILES Flexibase

55104345

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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)	2.41	10.16	-9.64	0	6	0	81	361.401	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7051
filter.purchasability = annotated
page.format = targets
page.num = 1

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 INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 7051 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7051&filter.purchasability=annotated

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', {
        "ring.id": "7051"        

    });
</script>

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