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ZINC Item

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34560634

Analogs

13524658

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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)	3.05	7.27	-21.35	2	5	0	71	335.816	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	6.82	-37.69	1	5	-1	73	334.808	4	↓ MOL2 SDF SMILES Flexibase

34560635

Analogs

45257946
45284603
45284605
45286544

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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	4.83	-17.82	2	5	0	71	308.19	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	4.37	-35.54	1	5	-1	73	307.182	2	↓ MOL2 SDF SMILES Flexibase

35632585

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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)	2.47	5.55	-61.82	3	8	1	96	459.592	7	↓ MOL2 SDF SMILES Flexibase

22357505

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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)	3.10	8.91	-28.37	1	10	0	123	473.555	6	↓ MOL2 SDF SMILES Flexibase

22357507

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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)	3.10	8.91	-28.36	1	10	0	123	473.555	6	↓ MOL2 SDF SMILES Flexibase

22357923

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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)	3.00	5.44	-28.83	1	8	0	91	488.635	5	↓ MOL2 SDF SMILES Flexibase

22357925

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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)	3.00	4.74	-33.69	1	8	0	91	488.635	5	↓ MOL2 SDF SMILES Flexibase

62323127

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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	5.98	-19.13	2	5	0	71	281.381	5	↓ MOL2 SDF SMILES Flexibase

62323561

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	4.8	-17.77	2	5	0	71	308.19	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	4.36	-35.03	1	5	-1	73	307.182	3	↓ MOL2 SDF SMILES Flexibase

62323583

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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)	2.22	4.04	-17.8	2	5	0	71	294.163	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	3.59	-35.15	1	5	-1	73	293.155	2	↓ MOL2 SDF SMILES Flexibase

62323597

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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)	2.21	4.95	-17.66	2	5	0	71	306.174	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.5	-34.95	1	5	-1	73	305.166	2	↓ MOL2 SDF SMILES Flexibase

62323604

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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	2.87	-20.34	2	6	0	80	287.316	5	↓ MOL2 SDF SMILES Flexibase

62323632

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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)	2.17	4.58	-19.67	2	5	0	71	271.317	4	↓ MOL2 SDF SMILES Flexibase

62323697

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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)	0.84	4.29	-20.92	2	6	0	83	306.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	4.75	-57.37	3	6	1	85	307.33	3	↓ MOL2 SDF SMILES Flexibase

62323702

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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)	0.89	4.26	-20.8	2	6	0	83	306.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	4.73	-57.2	3	6	1	85	307.33	3	↓ MOL2 SDF SMILES Flexibase

62323705

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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)	0.96	4.21	-20.43	2	6	0	83	306.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	4.62	-54.95	3	6	1	85	307.33	3	↓ MOL2 SDF SMILES Flexibase

12536335

Analogs

12592429
21184993
21713095
12513898

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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)	2.86	7.32	-23.5	0	8	0	102	380.422	6	↓ MOL2 SDF SMILES Flexibase

12536671

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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)	2.68	6.77	-35.31	1	8	0	99	446.573	5	↓ MOL2 SDF SMILES Flexibase

12536789

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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)	3.19	7.87	-30.7	1	8	0	99	490.532	5	↓ MOL2 SDF SMILES Flexibase

12537051

Analogs

12537052
12537053
12537054

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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)	4.35	11.1	-25.58	0	8	0	96	481.574	4	↓ MOL2 SDF SMILES Flexibase

12537052

Analogs

12537053
12537054
12537051

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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)	4.35	11.16	-27.62	0	8	0	96	481.574	4	↓ MOL2 SDF SMILES Flexibase

12537053

Analogs

12537054
12537051
12537052

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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)	4.35	11.14	-27.66	0	8	0	96	481.574	4	↓ MOL2 SDF SMILES Flexibase

12537054

Analogs

12537051
12537052
12537053

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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)	4.35	11.08	-25.47	0	8	0	96	481.574	4	↓ MOL2 SDF SMILES Flexibase

12537225

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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)	2.79	7.11	-29.41	1	10	0	122	471.93	3	↓ MOL2 SDF SMILES Flexibase

12537958

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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)	3.48	8.28	-20.75	0	7	0	79	461.971	4	↓ MOL2 SDF SMILES Flexibase

53669760

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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	0.27	-107.21	1	10	-2	150	438.487	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	-0.19	-53.7	1	10	-1	144	439.495	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	0.42	-29.46	1	10	0	144	439.495	3	↓ MOL2 SDF SMILES Flexibase

53669762

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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	0.12	-105.49	1	10	-2	150	438.487	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	0.53	-28.28	1	10	0	144	439.495	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.04	0.23	-22.97	2	10	0	142	440.503	3	↓ MOL2 SDF SMILES Flexibase

13128507

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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)	4.07	10.06	-27.43	1	9	0	129	512.613	5	↓ MOL2 SDF SMILES Flexibase

22744691

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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)	3.94	8.1	-19.81	0	7	0	89	453.973	5	↓ MOL2 SDF SMILES Flexibase

22750893

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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)	3.35	5.76	-24.39	0	9	0	115	418.475	5	↓ MOL2 SDF SMILES Flexibase

22995523

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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)	3.17	5.22	-21.73	1	9	0	104	489.985	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	5.51	-48.09	2	9	1	105	490.993	3	↓ MOL2 SDF SMILES Flexibase

23006549

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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)	3.85	6.96	-22.67	0	9	0	115	492.966	5	↓ MOL2 SDF SMILES Flexibase

23030209

Analogs

12528082

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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)	4.54	7.49	-18.3	1	6	0	79	423.966	3	↓ MOL2 SDF SMILES Flexibase

58004540

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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)	1.37	3.8	-28.61	0	7	0	100	293.304	3	↓ MOL2 SDF SMILES Flexibase

58315480

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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	1.4	-48.95	1	7	-1	93	337.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	1.79	-31.98	2	7	0	91	338.433	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	3.95	-68.88	3	7	1	92	339.441	5	↓ MOL2 SDF SMILES Flexibase

58343673

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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)	2.15	4.57	-26.2	2	5	0	79	348.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	4.16	-43.73	1	5	-1	81	347.441	5	↓ MOL2 SDF SMILES Flexibase

58343674

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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)	2.15	4.6	-26.01	2	5	0	79	348.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	4.2	-43.62	1	5	-1	81	347.441	5	↓ MOL2 SDF SMILES Flexibase

58344370

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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)	2.95	2.99	-27.24	1	6	0	85	345.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	2.58	-43.58	0	6	-1	87	344.397	3	↓ MOL2 SDF SMILES Flexibase

58517996

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	38	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	38	0.30	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)	4.07	4.26	-111.37	1	9	-2	147	515.613	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	5.46	-52.44	2	9	-1	145	516.621	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	4.93	-23.23	2	9	0	139	517.629	6	↓ MOL2 SDF SMILES Flexibase

59110326

Analogs

53122830

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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)	3.21	6.15	-111.32	1	10	-2	150	562.645	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	5.8	-219.43	0	10	-3	152	561.637	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	6.27	-61.01	1	10	-1	144	563.653	8	↓ MOL2 SDF SMILES Flexibase

59110560

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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	5.17	-53.13	1	10	-1	144	539.7	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	5.31	-220.08	0	10	-3	152	537.684	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	4.68	-50.74	1	10	-1	144	539.7	9	↓ MOL2 SDF SMILES Flexibase

59110561

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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	5.19	-54.88	1	10	-1	144	539.7	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	5.19	-217.05	0	10	-3	152	537.684	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	4.71	-50.02	1	10	-1	144	539.7	9	↓ MOL2 SDF SMILES Flexibase

59110562

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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)	1.70	3.86	-54.27	1	10	-1	144	509.63	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.21	-222.63	0	10	-3	152	507.614	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	3.52	-111.64	1	10	-2	150	508.622	6	↓ MOL2 SDF SMILES Flexibase

59110563

Analogs

53122844

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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)	1.70	3.87	-53.29	1	10	-1	144	509.63	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.22	-221.94	0	10	-3	152	507.614	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	3.6	-111.11	1	10	-2	150	508.622	6	↓ MOL2 SDF SMILES Flexibase

59110564

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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)	1.70	3.86	-53.98	1	10	-1	144	509.63	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.22	-221.84	0	10	-3	152	507.614	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	3.45	-116.43	0	10	-2	146	508.622	6	↓ MOL2 SDF SMILES Flexibase

59110565

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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)	1.70	3.65	-53.89	1	10	-1	144	509.63	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.2	-222.42	0	10	-3	152	507.614	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	3.51	-111.44	1	10	-2	150	508.622	6	↓ MOL2 SDF SMILES Flexibase

59110566

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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)	3.10	6.21	-109.51	1	10	-2	150	562.645	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	5.93	-217.2	0	10	-3	152	561.637	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.72	-51.8	1	10	-1	144	563.653	8	↓ MOL2 SDF SMILES Flexibase

59110567

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53122830

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	6.68	-112.42	1	10	-2	150	576.672	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.32	-220.48	0	10	-3	152	575.664	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	6.18	-54.72	1	10	-1	144	577.68	8	↓ MOL2 SDF SMILES Flexibase

59110788

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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	3.57	-109.55	1	11	-2	153	537.664	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	3.27	-219.01	0	11	-3	155	536.656	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	3.29	-54.4	1	11	-1	147	538.672	7	↓ MOL2 SDF SMILES Flexibase

59110789

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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	3.52	-105.91	1	11	-2	153	537.664	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	3.16	-213.76	0	11	-3	155	536.656	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	3.64	-58.87	1	11	-1	147	538.672	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14118
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 = 14118 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14118&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": "14118"        

    });
</script>

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