Compound detail

SMILES: O=C(N/N=C\c1ccc(O)cc1)c1cccc(N/N=C\c2ccc(O)cc2)c1

Formula: C21H18N4O3 | MW: 374.4000000000001

LogP: 3.3077000000000014 | TPSA: 106.31

HBA/HBD: 6/4 | RotB: 6

InChIKey: RCOAEHIFUXAUKG-SJZPPUTKSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Amide Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Carbonyl Amide Phenol ×2 Imine ×2

Ring system

Benzene ×3

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.041850	-
DOCK_BASE_INTER_RANK	-0.692287	-
DOCK_BASE_INTER_RANK	-1.022780	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	17	-
DOCK_FINAL_RANK	4.747524	-
DOCK_FINAL_RANK	4.324731	-
DOCK_FINAL_RANK	6.183031	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN100	1	-
DOCK_IFP::A:GLN104	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU136	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER37	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL97	1	-
DOCK_IFP::C:ARG228	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:GLY196	1	-
DOCK_IFP::C:GLY197	1	-
DOCK_IFP::C:GLY286	1	-
DOCK_IFP::C:LEU227	1	-
DOCK_IFP::C:LEU332	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE198	1	-
DOCK_IFP::C:PHE230	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.618174	-
DOCK_MAX_CLASH_OVERLAP	0.621049	-
DOCK_MAX_CLASH_OVERLAP	0.619857	-
DOCK_POSE_COUNT	20	-
DOCK_POSE_COUNT	20	-
DOCK_POSE_COUNT	20	-
DOCK_PRE_RANK	3.682384	-
DOCK_PRE_RANK	3.922394	-
DOCK_PRE_RANK	5.273074	-
DOCK_PRIMARY_POSE_ID	14819	-
DOCK_PRIMARY_POSE_ID	20090	-
DOCK_PRIMARY_POSE_ID	46510	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T08	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T10	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T19	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER37;A:TRP221;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLN100;A:GLN104;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:LEU136;A:THR74;A:TYR49;A:VAL97	-
DOCK_RESIDUE_CONTACTS	C:ARG228;C:ARG287;C:GLY196;C:GLY197;C:GLY286;C:LEU227;C:LEU332;C:MET333;C:NDP800;C:PHE198;C:PHE230	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCAFFOLD	O=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1	-
DOCK_SCORE	-23.434100	-
DOCK_SCORE	-18.901300	-
DOCK_SCORE	-28.952100	-
DOCK_SCORE_INTER	-29.171800	-
DOCK_SCORE_INTER	-19.384000	-
DOCK_SCORE_INTER	-28.637900	-
DOCK_SCORE_INTER_KCAL	-6.967568	-
DOCK_SCORE_INTER_KCAL	-4.629791	-
DOCK_SCORE_INTER_KCAL	-6.840048	-
DOCK_SCORE_INTER_NORM	-1.041850	-
DOCK_SCORE_INTER_NORM	-0.692287	-
DOCK_SCORE_INTER_NORM	-1.022780	-
DOCK_SCORE_INTRA	5.737670	-
DOCK_SCORE_INTRA	0.482756	-
DOCK_SCORE_INTRA	-0.314269	-
DOCK_SCORE_INTRA_KCAL	1.370420	-
DOCK_SCORE_INTRA_KCAL	0.115304	-
DOCK_SCORE_INTRA_KCAL	-0.075062	-
DOCK_SCORE_INTRA_NORM	0.204917	-
DOCK_SCORE_INTRA_NORM	0.017241	-
DOCK_SCORE_INTRA_NORM	-0.011224	-
DOCK_SCORE_KCAL	-5.597141	-
DOCK_SCORE_KCAL	-4.514500	-
DOCK_SCORE_KCAL	-6.915093	-
DOCK_SCORE_NORM	-0.836932	-
DOCK_SCORE_NORM	-0.675046	-
DOCK_SCORE_NORM	-1.034010	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T08_top1000.sdf	-
DOCK_SOURCE_FILE	results_T10_top1000.sdf	-
DOCK_SOURCE_FILE	results_T19_top1000.sdf	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_FORMULA	C21H18N4O3	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_LOGP	3.307700	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_MW	374.400000	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_NAME	Z44831334	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_SOURCE_TPSA	106.310000	-
DOCK_STRAIN_DELTA	29.752329	-
DOCK_STRAIN_DELTA	18.705617	-
DOCK_STRAIN_DELTA	27.165940	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T08	-
DOCK_TARGET	T10	-
DOCK_TARGET	T19	-
EXACT_MASS	374.13789043599996	Da
FORMULA	C21H18N4O3	-
HBA	6	-
HBD	4	-
LOGP	3.3077000000000014	-
MOL_WEIGHT	374.4000000000001	g/mol
QED_SCORE	0.39221403434348134	-
ROTATABLE_BONDS	6	-
TPSA	106.31	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T10	T10	dockmulti_91311c650f2e_T10	20 native pose available	4.3247306630238604	-18.9013	17	1.00	-	Best pose
T08	T08	dockmulti_91311c650f2e_T08	20 native pose available	4.747523612073444	-23.4341	12	0.63	-	Best pose
T19	T19	dockmulti_91311c650f2e_T19	20 native pose available	6.1830308088073656	-28.9521	9	0.33	-	Best pose

T10 — T10 20 poses · report dockmulti_91311c650f2e_T10

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2284	4.3247306630238604	-0.692287	-18.9013	8	21	17	1.00	0.31	0.55	0.55	-	no	geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 18.7	Open pose
2292	4.360250085050621	-0.768671	-19.1246	7	19	17	1.00	0.23	0.36	0.45	-	no	geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 21.4	Open pose
2282	4.7249650172378885	-0.729074	-11.1741	4	15	12	0.71	0.23	0.27	0.27	-	no	geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 27.3	Open pose
2283	5.632559324072815	-0.888374	-21.6551	10	18	15	0.88	0.31	0.36	0.73	-	no	geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 24.4	Open pose
2288	6.375013859983085	-0.70968	-20.857	8	21	17	1.00	0.23	0.45	0.55	-	no	geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 29.6	Open pose
2298	6.7145536812605515	-0.80443	-17.7347	8	18	15	0.88	0.23	0.36	0.45	-	no	geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 32.7	Open pose
2293	6.2440871409905165	-0.933802	-18.8054	13	17	16	0.94	0.54	0.45	0.73	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 27.6	Open pose
2296	6.670196227444615	-0.65908	-18.8552	6	19	15	0.88	0.23	0.36	0.36	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 22.8	Open pose
2285	7.149219817082675	-1.07304	-31.4732	8	15	14	0.82	0.38	0.45	0.64	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 29.2	Open pose
2294	7.326789476286028	-0.65423	-13.8044	6	16	13	0.76	0.15	0.27	0.36	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.2	Open pose
2299	7.540412476316772	-0.978304	-22.2374	11	15	15	0.88	0.46	0.45	0.73	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 24.5	Open pose
2287	7.615465620804151	-1.10593	-34.1592	9	14	14	0.82	0.38	0.45	0.64	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 26.8	Open pose
2290	8.957338923391148	-0.728737	-7.8102	5	17	12	0.71	0.23	0.18	0.18	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 43.1	Open pose
2300	8.986220175570722	-0.877553	-21.7457	10	13	11	0.65	0.31	0.36	0.55	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 24.7	Open pose
2289	9.356842411316178	-0.765645	-12.7259	12	15	11	0.65	0.38	0.36	0.36	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 29.4	Open pose
2281	57.390183518013785	-0.966606	-21.753	12	16	16	0.94	0.54	0.45	0.73	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes	Open pose
2295	57.9014749728669	-0.943467	-23.6847	11	16	14	0.82	0.38	0.45	0.64	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes	Open pose
2291	58.36702646729543	-0.837258	-19.9376	10	13	12	0.71	0.31	0.55	0.64	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes	Open pose
2286	58.43071512599702	-0.882818	-22.4478	9	17	17	1.00	0.38	0.36	0.45	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes	Open pose
2297	59.01480915496941	-0.973727	-22.5506	11	15	15	0.88	0.46	0.45	0.73	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes	Open pose

T08 — T08 20 poses · report dockmulti_91311c650f2e_T08

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1966	4.747523612073444	-1.04185	-23.4341	10	16	12	0.63	0.33	0.60	0.60	-	no	geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 29.8	Open pose
1956	5.32512624871409	-1.06121	-20.2321	5	16	15	0.79	0.33	0.40	0.40	-	no	geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 33.0	Open pose
1959	6.935256137375159	-1.01124	-21.3057	10	11	7	0.37	0.50	0.60	0.60	-	no	geometry warning; 13 clashes; 12 protein contact clashes; high strain Δ 36.0	Open pose
1968	6.5192963449486125	-1.07734	-29.3409	4	17	13	0.68	0.33	0.40	0.40	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 15.1	Open pose
1972	7.181469421543011	-1.14544	-32.154	8	16	10	0.53	0.33	0.40	0.40	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 16.4	Open pose
1973	7.288714480071388	-1.05791	-27.3986	6	17	15	0.79	0.17	0.40	0.40	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.1	Open pose
1955	7.54817879027187	-1.11572	-26.3431	7	17	10	0.53	0.33	0.40	0.60	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 23.9	Open pose
1974	8.582276928256347	-1.19801	-29.6594	4	19	15	0.79	0.33	0.60	0.60	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 27.0	Open pose
1965	9.495910905989886	-1.13479	-28.3845	8	11	8	0.42	0.50	0.60	0.60	-	yes	excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 25.9	Open pose
1960	9.891393855116439	-1.18648	-30.2597	11	20	16	0.84	0.33	0.60	0.60	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 40.2	Open pose
1967	10.423596973533662	-0.96711	-18.1403	7	17	9	0.47	0.17	0.20	0.60	-	yes	excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 29.3	Open pose
1964	11.72168746396509	-1.12267	-23.1435	10	20	16	0.84	0.50	0.80	0.80	-	yes	excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 37.9	Open pose
1961	12.298260188871199	-1.04957	-29.7574	4	18	11	0.58	0.00	0.20	0.20	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 36.5	Open pose
1958	12.435688708889908	-1.22174	-31.2061	8	18	16	0.84	0.50	0.80	0.80	-	yes	excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 26.9	Open pose
1969	13.695405501477392	-1.09595	-24.824	5	22	15	0.79	0.00	0.00	0.20	-	yes	excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 41.3	Open pose
1971	58.09867251574792	-1.04126	-23.6899	8	17	10	0.53	0.50	0.40	0.60	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash	Open pose
1962	62.117610681833504	-1.08667	-30.5238	8	18	13	0.68	0.33	0.60	0.60	-	yes	excluded; geometry warning; 14 clashes; 3 protein clashes	Open pose
1957	63.51845393719181	-1.07379	-22.2037	9	21	15	0.79	0.33	0.60	0.60	-	yes	excluded; geometry warning; 14 clashes; 5 protein clashes	Open pose
1970	63.52779421384398	-1.26163	-35.075	9	17	15	0.79	0.50	0.80	0.80	-	yes	excluded; geometry warning; 14 clashes; 5 protein clashes	Open pose
1963	64.85238330100844	-0.954113	-12.9002	8	19	12	0.63	0.00	0.00	0.40	-	yes	excluded; geometry warning; 11 clashes; 6 protein clashes	Open pose

T19 — T19 20 poses · report dockmulti_91311c650f2e_T19

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1777	6.1830308088073656	-1.02278	-28.9521	6	11	9	0.33	0.08	0.20	0.25	-	no	geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 27.2	Open pose
1770	5.094517942437423	-0.776275	-21.5357	6	17	12	0.44	0.00	0.20	0.25	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 13.0	Open pose
1781	5.993714358976294	-0.963848	-25.2427	7	10	9	0.33	0.00	0.20	0.25	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 21.8	Open pose
1769	6.678946686528415	-1.15568	-31.5114	5	20	8	0.30	0.08	0.40	0.25	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 44.0	Open pose
1767	7.521536317925812	-1.03902	-25.424	6	22	9	0.33	0.08	0.20	0.25	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 40.0	Open pose
1765	7.578259528912266	-1.11777	-29.6718	11	15	13	0.48	0.17	0.40	0.50	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 19.4	Open pose
1779	7.932511813137621	-1.03276	-23.3051	5	20	9	0.33	0.08	0.20	0.25	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 26.8	Open pose
1772	8.03479195823699	-1.10109	-23.508	6	18	9	0.33	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 33.4	Open pose
1764	8.285695152840127	-1.06504	-19.0839	5	17	8	0.30	0.08	0.20	0.25	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 30.1	Open pose
1780	8.35350700049101	-1.0302	-22.9431	7	20	9	0.33	0.00	0.00	0.00	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 22.3	Open pose
1768	8.853169226990572	-1.20186	-32.6137	5	20	9	0.33	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 41.8	Open pose
1773	9.263326875679725	-0.979622	-25.6234	6	14	11	0.41	0.00	0.20	0.25	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 21.0	Open pose
1776	9.543027710748651	-1.03583	-18.8836	6	20	8	0.30	0.00	0.00	0.00	-	yes	excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 34.7	Open pose
1762	10.030869945109714	-0.809182	-15.4188	7	17	7	0.26	0.00	0.20	0.25	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 22.3	Open pose
1775	10.691282540875303	-1.06431	-30.9539	6	13	11	0.41	0.00	0.20	0.25	-	yes	excluded; geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 18.4	Open pose
1778	58.791991872409916	-0.966466	-17.1018	7	20	9	0.33	0.08	0.20	0.25	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes	Open pose
1771	59.84187762441071	-1.04123	-30.7734	6	13	11	0.41	0.00	0.20	0.25	-	yes	excluded; geometry warning; 15 clashes; 3 protein clashes	Open pose
1766	60.631817711192944	-0.91319	-24.2612	7	20	9	0.33	0.17	0.40	0.50	-	yes	excluded; geometry warning; 14 clashes; 3 protein clashes	Open pose
1763	60.653579440356104	-1.07234	-31.3119	6	13	11	0.41	0.00	0.20	0.25	-	yes	excluded; geometry warning; 15 clashes; 3 protein clashes	Open pose
1774	60.92032805873688	-0.771161	-11.7976	6	20	9	0.33	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 4 protein clashes	Open pose

Heterocycles & Functional Groups

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Structural Profile Fingerprint

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ADMET Profile

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

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Z44831334

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

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