ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5561931

Analogs

3418604
3418607

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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)	5.01	15.62	-13.88	0	4	0	43	368.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.01	16.62	-48.35	2	4	1	47	369.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.01	15.95	-36.35	1	4	1	45	369.423	3	↓ MOL2 SDF SMILES Flexibase

5561935

Analogs

3418604
3418607

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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)	5.01	15.11	-13.41	0	4	0	43	368.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.01	16.67	-48.84	2	4	1	47	369.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.01	15.45	-36.42	1	4	1	45	369.423	3	↓ MOL2 SDF SMILES Flexibase

17995670

Analogs

522685
522686
620169

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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)	3.13	11.49	-15.35	0	5	0	52	304.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	11.81	-35.18	1	5	1	54	305.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	12.01	-31.29	1	5	1	54	305.361	3	↓ MOL2 SDF SMILES Flexibase

19432647

Analogs

20851466
20851469

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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)	1.18	8.19	-48.45	0	7	-1	92	285.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	8.65	-23.94	1	7	0	94	286.291	4	↓ MOL2 SDF SMILES Flexibase

19432649

Analogs

20851466
20851469

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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)	1.18	8.19	-48.44	0	7	-1	92	285.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	8.65	-23.94	1	7	0	94	286.291	4	↓ MOL2 SDF SMILES Flexibase

19438626

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	8.47	-50.37	0	6	-1	83	275.675	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	8.93	-24.67	1	6	0	85	276.683	2	↓ MOL2 SDF SMILES Flexibase

19438628

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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)	1.40	8.44	-45.71	0	6	-1	83	275.675	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	8.9	-22.73	1	6	0	85	276.683	2	↓ MOL2 SDF SMILES Flexibase

19442082

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	9.14	-48.82	0	6	-1	83	269.284	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	9.6	-21.73	1	6	0	85	270.292	2	↓ MOL2 SDF SMILES Flexibase

19442084

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	9.2	-48.99	0	6	-1	83	269.284	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	9.66	-21.98	1	6	0	85	270.292	2	↓ MOL2 SDF SMILES Flexibase

21540559

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)	5.54	12.84	-11.51	0	4	0	43	429.204	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	13.98	-6.94	1	4	0	46	429.204	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	13.17	-42.78	1	4	1	45	430.212	3	↓ MOL2 SDF SMILES Flexibase

21540562

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)	5.54	13.33	-11.93	0	4	0	43	429.204	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	13.99	-7.14	1	4	0	46	429.204	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	13.65	-43.23	1	4	1	45	430.212	3	↓ MOL2 SDF SMILES Flexibase

21540619

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	13.2	-15.75	0	7	0	89	466.217	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	13.93	-30.64	0	7	-1	90	465.209	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	13.51	-52.85	1	7	1	91	467.225	4	↓ MOL2 SDF SMILES Flexibase

21540622

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	13.65	-16.75	0	7	0	89	466.217	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	13.93	-30.64	0	7	-1	90	465.209	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	13.97	-53.8	1	7	1	91	467.225	4	↓ MOL2 SDF SMILES Flexibase

21540705

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	11.48	-15.17	0	6	0	62	436.821	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	12.64	-10.38	1	6	0	64	436.821	5	↓ MOL2 SDF SMILES Flexibase

21540707

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	11.96	-15.5	0	6	0	62	436.821	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	12.64	-10.57	1	6	0	64	436.821	5	↓ MOL2 SDF SMILES Flexibase

13127490

Analogs

13127491

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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)	3.47	9.97	-64.51	0	8	-1	101	475.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	10.42	-114.48	0	8	-2	102	474.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	10.39	-21.98	1	8	0	98	476.356	5	↓ MOL2 SDF SMILES Flexibase

13127491

Analogs

13127490

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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)	3.47	10.88	-27.92	1	8	0	102	476.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	10.43	-64.2	0	8	-1	101	475.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	11.27	-44.2	1	8	-1	103	475.348	4	↓ MOL2 SDF SMILES Flexibase

13127509

Analogs

13127510

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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)	2.33	13.89	-27.15	0	8	0	90	435.871	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	14.74	-62.16	0	8	-1	91	434.863	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	15.23	-28.86	2	8	1	94	436.879	4	↓ MOL2 SDF SMILES Flexibase

13127510

Analogs

13127509

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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)	2.33	14.34	-26.95	0	8	0	90	435.871	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	14.72	-62.24	0	8	-1	91	434.863	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	15.21	-28.89	2	8	1	94	436.879	4	↓ MOL2 SDF SMILES Flexibase

13127584

Analogs

13127585
13127594
13127596
522581
522582

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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)	3.98	12.62	-14.54	0	5	0	52	332.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	13.14	-31.49	1	5	1	54	333.415	4	↓ MOL2 SDF SMILES Flexibase

13127585

Analogs

13127594
13127596
522581
522582
3356979

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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)	3.98	13.08	-13.5	0	5	0	52	332.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	13.6	-31.23	1	5	1	54	333.415	4	↓ MOL2 SDF SMILES Flexibase

13127594

Analogs

13127596
13123381

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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)	3.53	11.94	-14.64	0	5	0	52	318.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	13.32	-46.82	2	5	1	56	319.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	12.26	-34.97	1	5	1	54	319.388	4	↓ MOL2 SDF SMILES Flexibase

13127596

Analogs

13123381

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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)	3.53	12.4	-13.65	0	5	0	52	318.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	13.32	-46.8	2	5	1	56	319.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	12.72	-35.92	1	5	1	54	319.388	4	↓ MOL2 SDF SMILES Flexibase

13127609

Analogs

13127611

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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)	3.23	11.42	-16.94	0	6	0	56	347.422	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	11.94	-31.58	1	6	1	57	348.43	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	12.71	-53.91	2	6	0	58	349.438	4	↓ MOL2 SDF SMILES Flexibase

13127611

Analogs

13127609

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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)	3.23	11.91	-16.04	0	6	0	56	347.422	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	12.81	-46.67	2	6	1	60	348.43	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	12.21	-35.3	1	6	1	57	348.43	4	↓ MOL2 SDF SMILES Flexibase

13127616

Analogs

13127618
3356979
12468248

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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)	3.60	11.67	-14.75	0	5	0	52	318.38	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	12.19	-31.67	1	5	1	54	319.388	3	↓ MOL2 SDF SMILES Flexibase

13127618

Analogs

3356979
12468248

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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)	3.60	12.17	-13.72	0	5	0	52	318.38	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	12.69	-31.4	1	5	1	54	319.388	3	↓ MOL2 SDF SMILES Flexibase

13127621

Analogs

13127700
17995670
522685
522686

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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)	3.58	12.16	-15.28	0	5	0	52	318.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	13.05	-46.43	2	5	1	56	319.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	12.48	-35.12	1	5	1	54	319.388	3	↓ MOL2 SDF SMILES Flexibase

13127677

Analogs

13131076
18106322
13122698

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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	12.58	-23.52	1	6	0	72	349.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	13.52	-16.4	2	6	0	75	349.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	12.9	-42.39	2	6	1	74	350.377	3	↓ MOL2 SDF SMILES Flexibase

13127679

Analogs

13131076
18106322
5156904
5065778

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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	13	-22.24	1	6	0	72	349.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	13.33	-42.71	2	6	1	74	350.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	12.67	-98.43	4	6	2	82	351.385	3	↓ MOL2 SDF SMILES Flexibase

13127700

Analogs

17995670
13127621

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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)	3.13	10.99	-16.2	0	5	0	52	304.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	11.32	-34.57	1	5	1	54	305.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	11.51	-31.67	1	5	1	54	305.361	3	↓ MOL2 SDF SMILES Flexibase

13127774

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.79	9.16	-20.64	1	8	0	97	311.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.60	7.18	-62.69	0	8	-1	104	310.293	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.61	8.99	-35.22	2	8	1	102	312.309	2	↓ MOL2 SDF SMILES Flexibase

13127776

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.79	9.16	-20.66	1	8	0	97	311.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.60	7.17	-62.66	0	8	-1	104	310.293	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.61	8.99	-35.19	2	8	1	102	312.309	2	↓ MOL2 SDF SMILES Flexibase

13127779

Analogs

13127781
5684184
5684190

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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)	2.11	7.31	-46.03	1	8	-1	111	368.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	6.99	-57.96	1	8	-1	111	368.398	3	↓ MOL2 SDF SMILES Flexibase

13127781

Analogs

5684184
5684190

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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)	2.11	7.31	-46	1	8	-1	111	368.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	6.98	-57.94	1	8	-1	111	368.398	3	↓ MOL2 SDF SMILES Flexibase

13127788

Analogs

13124838

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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	11.27	-18.73	1	8	0	99	359.345	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	10.15	-58.97	0	8	-1	105	358.337	2	↓ MOL2 SDF SMILES Flexibase

13127790

Analogs

13124838

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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	11.27	-18.72	1	8	0	99	359.345	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	9.26	-61.35	0	8	-1	105	358.337	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	11.06	-31.9	2	8	1	104	360.353	2	↓ MOL2 SDF SMILES Flexibase

13127821

Analogs

13127822
26894490
26894493

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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)	3.04	9.36	-14.4	1	5	0	63	290.326	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	10.13	-57.13	0	5	-1	66	289.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	9.16	-31.12	2	5	1	65	291.334	2	↓ MOL2 SDF SMILES Flexibase

13127822

Analogs

26894490
26894493
4953034
4953040
13127821

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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)	3.04	9.82	-14.11	1	5	0	63	290.326	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	10.59	-54.43	0	5	-1	66	289.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	9.69	-32.5	2	5	1	65	291.334	2	↓ MOL2 SDF SMILES Flexibase

53943863

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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)	0.23	2.89	-26.45	3	7	0	106	271.28	2	↓ MOL2 SDF SMILES Flexibase

53943864

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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)	0.23	2.44	-20.85	3	7	0	106	271.28	2	↓ MOL2 SDF SMILES Flexibase

58327841

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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)	3.63	9.5	-19.83	1	7	0	76	461.419	4	↓ MOL2 SDF SMILES Flexibase

58327844

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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)	3.63	9.95	-18.05	1	7	0	76	461.419	4	↓ MOL2 SDF SMILES Flexibase

540299

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540300

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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)	3.64	11.8	-15.33	0	5	0	56	333.178	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	12.32	-32.92	1	5	1	57	334.186	2	↓ MOL2 SDF SMILES Flexibase

540300

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540299

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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)	3.64	11.79	-15.96	0	5	0	56	333.178	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	12.31	-33.45	1	5	1	57	334.186	2	↓ MOL2 SDF SMILES Flexibase

541493

Analogs

541494

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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)	3.11	11.71	-17.74	0	8	0	98	349.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	12.23	-42.23	1	8	1	99	350.358	4	↓ MOL2 SDF SMILES Flexibase

541494

Analogs

541493

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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)	3.11	12.22	-17.11	0	8	0	98	349.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	12.74	-42.42	1	8	1	99	350.358	4	↓ MOL2 SDF SMILES Flexibase

948861

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	390	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	390	0.32	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)	3.41	11.82	-16.3	0	7	0	71	398.85	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	12.75	-55.32	2	7	1	75	399.858	5	↓ MOL2 SDF SMILES Flexibase

948862

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	390	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	390	0.32	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)	3.41	11.36	-17.32	0	7	0	71	398.85	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	12.73	-54.43	2	7	1	75	399.858	5	↓ MOL2 SDF SMILES Flexibase

1789357

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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)	3.23	9.52	-21.91	2	8	0	105	460.321	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1605
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 = 1605 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1605&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": "1605"        

    });
</script>

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