Compound detail

SMILES: COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@@H]1c4cc(ccc4CC[N@H+]1C)Oc1cc(ccc1O)C[C@H]3[N@@H+](C)CC2

Formula: C35H38N2O5+2 | MW: 566.6980000000002

LogP: 3.713600000000003 | TPSA: 77.03

HBA/HBD: 5/4 | RotB: 1

InChIKey: ZCCFXXLKEJQSLA-FQLXRVMXSA-P

Recognized patterns

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

Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

Catechol ×3 Resorcinol H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic ×4

Functional group

Phenol ×2 Aryl ether ×3 Ether ×3

Ring system

Benzene ×4

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.577303	-
DOCK_BASE_INTER_RANK	-0.441540	-
DOCK_BASE_INTER_RANK	-0.448059	-
DOCK_BASE_INTER_RANK	-0.540770	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	19.000000	-
DOCK_CLASH_COUNT	19.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	19.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	4.649836	-
DOCK_FINAL_RANK	5.791062	-
DOCK_FINAL_RANK	4.971545	-
DOCK_FINAL_RANK	5.074070	-
DOCK_GEOMETRY_ALERT	warning	-
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_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG50	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP47	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LYS51	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET471	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR117	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.636067	-
DOCK_MAX_CLASH_OVERLAP	0.642752	-
DOCK_MAX_CLASH_OVERLAP	0.632896	-
DOCK_MAX_CLASH_OVERLAP	0.636105	-
DOCK_POSE_COUNT	16	-
DOCK_POSE_COUNT	16	-
DOCK_POSE_COUNT	20	-
DOCK_POSE_COUNT	20	-
DOCK_PRE_RANK	3.965758	-
DOCK_PRE_RANK	5.298337	-
DOCK_PRE_RANK	4.005838	-
DOCK_PRE_RANK	4.859948	-
DOCK_PRIMARY_POSE_ID	345	-
DOCK_PRIMARY_POSE_ID	28305	-
DOCK_PRIMARY_POSE_ID	42369	-
DOCK_PRIMARY_POSE_ID	47315	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T02	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T14	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T18	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LYS51;A:SER282;A:THR241;A:THR285	-
DOCK_RESIDUE_CONTACTS	A:ASP116;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:THR117;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_RESIDUE_CONTACTS	A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER470	-
DOCK_SCAFFOLD	c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)[NH2+]CC3	-
DOCK_SCAFFOLD	c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)[NH2+]CC3	-
DOCK_SCAFFOLD	c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)[NH2+]CC3	-
DOCK_SCAFFOLD	c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)[NH2+]CC3	-
DOCK_SCORE	-23.781200	-
DOCK_SCORE	-18.396600	-
DOCK_SCORE	-18.082500	-
DOCK_SCORE	-22.042600	-
DOCK_SCORE_INTER	-24.246700	-
DOCK_SCORE_INTER	-18.544700	-
DOCK_SCORE_INTER	-18.818500	-
DOCK_SCORE_INTER	-22.712400	-
DOCK_SCORE_INTER_KCAL	-5.791227	-
DOCK_SCORE_INTER_KCAL	-4.429327	-
DOCK_SCORE_INTER_KCAL	-4.494723	-
DOCK_SCORE_INTER_KCAL	-5.424766	-
DOCK_SCORE_INTER_NORM	-0.577303	-
DOCK_SCORE_INTER_NORM	-0.441540	-
DOCK_SCORE_INTER_NORM	-0.448059	-
DOCK_SCORE_INTER_NORM	-0.540770	-
DOCK_SCORE_INTRA	0.465539	-
DOCK_SCORE_INTRA	-0.169034	-
DOCK_SCORE_INTRA	0.736012	-
DOCK_SCORE_INTRA	0.669750	-
DOCK_SCORE_INTRA_KCAL	0.111192	-
DOCK_SCORE_INTRA_KCAL	-0.040373	-
DOCK_SCORE_INTRA_KCAL	0.175794	-
DOCK_SCORE_INTRA_KCAL	0.159967	-
DOCK_SCORE_INTRA_NORM	0.011084	-
DOCK_SCORE_INTRA_NORM	-0.004025	-
DOCK_SCORE_INTRA_NORM	0.017524	-
DOCK_SCORE_INTRA_NORM	0.015946	-
DOCK_SCORE_KCAL	-5.680044	-
DOCK_SCORE_KCAL	-4.393954	-
DOCK_SCORE_KCAL	-4.318933	-
DOCK_SCORE_KCAL	-5.264787	-
DOCK_SCORE_NORM	-0.566218	-
DOCK_SCORE_NORM	-0.438015	-
DOCK_SCORE_NORM	-0.430535	-
DOCK_SCORE_NORM	-0.524824	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.317067	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.007549	-
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	0.000000	-
DOCK_SCORE_SYSTEM_NORM	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_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T02_top1000.sdf	-
DOCK_SOURCE_FILE	results_T14_top1000.sdf	-
DOCK_SOURCE_FILE	results_T18_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C35H38N2O5+2	-
DOCK_SOURCE_FORMULA	C35H38N2O5+2	-
DOCK_SOURCE_FORMULA	C35H38N2O5+2	-
DOCK_SOURCE_FORMULA	C35H38N2O5+2	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	42.000000	-
DOCK_SOURCE_HEAVY_ATOMS	42.000000	-
DOCK_SOURCE_HEAVY_ATOMS	42.000000	-
DOCK_SOURCE_HEAVY_ATOMS	42.000000	-
DOCK_SOURCE_LOGP	3.713600	-
DOCK_SOURCE_LOGP	3.713600	-
DOCK_SOURCE_LOGP	3.713600	-
DOCK_SOURCE_LOGP	3.713600	-
DOCK_SOURCE_MW	566.698000	-
DOCK_SOURCE_MW	566.698000	-
DOCK_SOURCE_MW	566.698000	-
DOCK_SOURCE_MW	566.698000	-
DOCK_SOURCE_NAME	OHD_TbNat_127	-
DOCK_SOURCE_NAME	OHD_TbNat_127	-
DOCK_SOURCE_NAME	OHD_TbNat_127	-
DOCK_SOURCE_NAME	OHD_TbNat_127	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_RINGS	8.000000	-
DOCK_SOURCE_TPSA	77.030000	-
DOCK_SOURCE_TPSA	77.030000	-
DOCK_SOURCE_TPSA	77.030000	-
DOCK_SOURCE_TPSA	77.030000	-
DOCK_STRAIN_DELTA	23.401294	-
DOCK_STRAIN_DELTA	20.212083	-
DOCK_STRAIN_DELTA	28.095117	-
DOCK_STRAIN_DELTA	15.568707	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T14	-
DOCK_TARGET	T18	-
DOCK_TARGET	T20	-
EXACT_MASS	566.27697515618	Da
FORMULA	C35H38N2O5+2	-
HBA	5	-
HBD	4	-
LOGP	3.713600000000003	-
MOL_WEIGHT	566.6980000000002	g/mol
QED_SCORE	0.2827790625720714	-
ROTATABLE_BONDS	1	-
TPSA	77.03	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
T02	T02	dockmulti_91311c650f2e_T02	16 native pose available	4.6498360367953175	-23.7812	16	0.76	-	Best pose
T18	T18	dockmulti_91311c650f2e_T18	20 native pose available	4.971544831349072	-18.0825	11	0.85	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	20 native pose available	5.074070340468882	-22.0426	6	0.75	-	Best pose
T14	T14	dockmulti_91311c650f2e_T14	16 native pose available	5.791061627724216	-18.3966	6	0.40	-	Best pose

T02 — T02 16 poses · report dockmulti_91311c650f2e_T02

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
345	4.6498360367953175	-0.577303	-23.7812	0	17	16	0.76	0.00	0.00	0.00	-	no	geometry warning; 19 clashes; 2 protein contact clashes; high strain Δ 23.4	Open pose
341	5.227894715398309	-0.585619	-21.5565	0	17	15	0.71	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 22.3	Open pose
348	7.312812912048621	-0.380252	-14.0313	0	14	12	0.57	0.00	0.00	0.00	-	no	geometry warning; 23 clashes; 7 protein contact clashes; high strain Δ 25.7	Open pose
347	6.932902262547263	-0.693486	-28.7887	1	18	17	0.81	0.00	0.00	0.00	-	yes	excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 22.5	Open pose
351	8.004005962311266	-0.40186	-13.9389	0	14	11	0.52	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 37.8	Open pose
342	8.476396026527718	-0.569412	-21.4327	5	15	14	0.67	0.20	0.20	0.20	-	yes	excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 25.2	Open pose
350	8.477027491356807	-0.279796	-11.5903	1	13	11	0.52	0.00	0.00	0.00	-	yes	excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 24.2	Open pose
343	9.212864320991986	-0.654544	-25.4995	1	19	17	0.81	0.00	0.00	0.00	-	yes	excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 27.0	Open pose
354	10.060624143703135	-0.373432	-15.7169	0	12	11	0.52	0.00	0.00	0.00	-	yes	excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 37.6	Open pose
355	10.661852541412268	-0.451311	-18.4475	6	16	14	0.67	0.20	0.20	0.20	-	yes	excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 25.3	Open pose
353	10.704695536502713	-0.441908	-18.1131	6	16	14	0.67	0.20	0.20	0.20	-	yes	excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 26.7	Open pose
344	15.346785858680922	-0.481641	-20.4594	0	21	16	0.76	0.00	0.00	0.00	-	yes	excluded; geometry warning; 20 clashes; 4 protein clashes; high strain Δ 26.6	Open pose
340	59.844608882278685	-0.57126	-21.7654	5	18	15	0.71	0.20	0.20	0.20	-	yes	excluded; geometry warning; 18 clashes; 3 protein clashes	Open pose
352	60.85568218722349	-0.339703	-13.8357	6	16	14	0.67	0.20	0.20	0.20	-	yes	excluded; geometry warning; 21 clashes; 2 protein clashes	Open pose
346	64.70900958493714	-0.531551	-22.5788	0	20	16	0.76	0.00	0.00	0.00	-	yes	excluded; geometry warning; 20 clashes; 4 protein clashes	Open pose
349	64.94150462662061	-0.535508	-22.4824	0	19	15	0.71	0.00	0.00	0.00	-	yes	excluded; geometry warning; 22 clashes; 5 protein clashes	Open pose

T18 — T18 20 poses · report dockmulti_91311c650f2e_T18

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
282	4.971544831349072	-0.448059	-18.0825	3	12	11	0.85	-	-	-	-	no	geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 28.1	Open pose
277	4.982401025076794	-0.417089	-17.2492	2	10	7	0.54	-	-	-	-	no	geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 26.0	Open pose
270	5.099934296858067	-0.362776	-14.9883	0	8	8	0.62	-	-	-	-	no	geometry warning; 19 clashes; 4 protein contact clashes; moderate strain Δ 17.2	Open pose
273	5.219016923061384	-0.424237	-16.8618	2	12	9	0.69	-	-	-	-	no	geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 21.2	Open pose
281	5.302676786503433	-0.402399	-15.3192	2	9	8	0.62	-	-	-	-	no	geometry warning; 22 clashes; 2 protein contact clashes; high strain Δ 24.7	Open pose
283	5.435469657794291	-0.457829	-18.5089	3	13	12	0.92	-	-	-	-	no	geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 28.2	Open pose
271	5.529334843873265	-0.433433	-17.2691	3	10	7	0.54	-	-	-	-	no	geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 21.9	Open pose
289	5.787199978517476	-0.385057	-15.9055	3	10	7	0.54	-	-	-	-	no	geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 28.6	Open pose
275	5.951339310432243	-0.436208	-18.043	3	10	7	0.54	-	-	-	-	no	geometry warning; 19 clashes; 5 protein contact clashes; high strain Δ 26.8	Open pose
288	6.157289955666922	-0.369164	-15.1107	3	8	8	0.62	-	-	-	-	no	geometry warning; 19 clashes; 3 protein contact clashes; high strain Δ 41.2	Open pose
287	6.847086717530953	-0.330905	-13.9376	4	8	8	0.62	-	-	-	-	no	geometry warning; 20 clashes; 8 protein contact clashes; high strain Δ 24.6	Open pose
280	55.479965863183146	-0.393611	-14.2832	1	9	8	0.62	-	-	-	-	no	geometry warning; 22 clashes; 5 protein contact clashes	Open pose
272	55.995910568284565	-0.407957	-16.4271	1	8	8	0.62	-	-	-	-	no	geometry warning; 18 clashes; 9 protein contact clashes	Open pose
278	6.648008302494611	-0.399322	-15.2344	4	11	9	0.69	-	-	-	-	yes	excluded; geometry warning; 20 clashes; 1 protein clash; moderate strain Δ 19.5	Open pose
274	6.689430916337416	-0.46522	-19.8272	2	8	6	0.46	-	-	-	-	yes	excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 26.6	Open pose
284	6.867036368357869	-0.428855	-17.3678	1	11	10	0.77	-	-	-	-	yes	excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 22.5	Open pose
285	8.046054089110372	-0.418431	-17.2049	1	10	9	0.69	-	-	-	-	yes	excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 26.1	Open pose
279	8.670617117228149	-0.467759	-19.0239	4	8	8	0.62	-	-	-	-	yes	excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 21.8	Open pose
276	55.85985311912935	-0.455818	-19.4184	2	9	7	0.54	-	-	-	-	yes	excluded; geometry warning; 20 clashes; 1 protein clash	Open pose
286	56.221759575814474	-0.339523	-13.8891	2	6	6	0.46	-	-	-	-	yes	excluded; geometry warning; 21 clashes; 1 protein clash	Open pose

T20 — T20 20 poses · report dockmulti_91311c650f2e_T20

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
350	5.074070340468882	-0.54077	-22.0426	5	12	6	0.75	1.00	1.00	1.00	-	no	geometry warning; 19 clashes; 5 protein contact clashes; moderate strain Δ 15.6	Open pose
348	5.277396077053008	-0.534946	-21.7628	4	12	6	0.75	0.50	1.00	1.00	-	no	geometry warning; 18 clashes; 6 protein contact clashes; moderate strain Δ 16.8	Open pose
355	5.323585750087117	-0.452772	-18.1739	3	10	6	0.75	0.50	1.00	1.00	-	no	geometry warning; 20 clashes; 5 protein contact clashes; moderate strain Δ 15.4	Open pose
347	6.081253827497039	-0.424715	-15.9955	4	9	6	0.75	0.50	1.00	1.00	-	no	geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 27.0	Open pose
352	6.315542503390417	-0.463649	-19.1354	3	11	6	0.75	0.50	1.00	1.00	-	no	geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 23.9	Open pose
360	7.155815510546854	-0.450003	-16.3084	4	9	5	0.62	0.00	0.00	0.00	-	no	geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 37.7	Open pose
363	7.216745333246749	-0.359723	-15.152	4	9	4	0.50	0.00	0.00	0.00	-	no	geometry warning; 22 clashes; 7 protein contact clashes; high strain Δ 29.1	Open pose
359	7.355448550902034	-0.444872	-15.7926	4	9	5	0.62	0.00	0.00	0.00	-	no	geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 40.2	Open pose
349	55.42820581430624	-0.39062	-14.7636	5	13	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 18 clashes; 7 protein contact clashes	Open pose
366	7.118854837437059	-0.412854	-17.3371	3	10	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 22.7	Open pose
353	7.131213919127996	-0.442509	-18.6087	3	9	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 22.0	Open pose
354	7.299226093320004	-0.468365	-19.3069	3	11	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 22.7	Open pose
356	7.864592476226898	-0.365673	-15.4379	3	9	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 19.2	Open pose
364	7.885942922765221	-0.412402	-17.2678	3	10	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 27.7	Open pose
361	8.140383334889712	-0.422096	-16.7436	6	11	8	1.00	1.00	1.00	1.00	-	yes	excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 26.8	Open pose
362	8.322114964152188	-0.3612	-15.1931	3	10	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 21.7	Open pose
358	8.917394847147317	-0.426515	-15.4027	5	11	7	0.88	1.00	1.00	1.00	-	yes	excluded; geometry warning; 22 clashes; 1 protein clash; high strain Δ 33.4	Open pose
351	57.04182530748246	-0.391716	-16.4334	1	11	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 21 clashes; 1 protein clash	Open pose
365	57.846275765416365	-0.362874	-14.7613	4	9	5	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 19 clashes; 2 protein clashes	Open pose
357	58.22368365924606	-0.451378	-18.9329	3	11	8	1.00	0.00	0.00	0.00	-	yes	excluded; geometry warning; 23 clashes; 2 protein clashes	Open pose

T14 — T14 16 poses · report dockmulti_91311c650f2e_T14

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
284	5.791061627724216	-0.44154	-18.3966	3	10	6	0.40	0.00	0.20	0.20	-	no	geometry warning; 19 clashes; 6 protein contact clashes; high strain Δ 20.2	Open pose
285	6.112933213509862	-0.412578	-16.1906	4	13	7	0.47	0.17	0.20	0.40	-	no	geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 27.4	Open pose
290	6.3704605441690205	-0.383557	-16.4644	3	11	7	0.47	0.00	0.20	0.20	-	no	geometry warning; 21 clashes; 6 protein contact clashes; high strain Δ 22.4	Open pose
288	6.668514195793561	-0.43882	-17.8421	3	12	8	0.53	0.00	0.20	0.20	-	no	geometry warning; 20 clashes; 7 protein contact clashes; high strain Δ 26.6	Open pose
298	7.240762281333899	-0.347088	-14.0011	2	12	7	0.47	0.17	0.20	0.20	-	no	geometry warning; 19 clashes; 6 protein contact clashes; high strain Δ 41.2	Open pose
289	7.783877858994776	-0.432568	-17.6691	3	13	9	0.60	0.00	0.00	0.00	-	no	geometry warning; 19 clashes; 12 protein contact clashes; high strain Δ 23.8	Open pose
294	7.7005567079690564	-0.45478	-18.7841	2	15	9	0.60	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 26.1	Open pose
299	8.292582316398745	-0.419514	-16.7467	2	12	8	0.53	0.17	0.20	0.20	-	yes	excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 24.9	Open pose
296	8.340823214207777	-0.358057	-15.0536	4	14	6	0.40	0.00	0.40	0.40	-	yes	excluded; geometry warning; 22 clashes; 1 protein clash; high strain Δ 27.0	Open pose
295	8.636771480902485	-0.473135	-19.568	2	15	9	0.60	0.00	0.00	0.00	-	yes	excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 26.3	Open pose
293	9.273078071646577	-0.41321	-17.3067	5	13	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 22 clashes; 1 protein clash; high strain Δ 23.4	Open pose
287	9.371395139541226	-0.434287	-15.3394	3	11	7	0.47	0.00	0.40	0.40	-	yes	excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 28.7	Open pose
297	58.217287364792256	-0.423943	-17.1774	3	11	8	0.53	0.33	0.40	0.40	-	yes	excluded; geometry warning; 19 clashes; 2 protein clashes	Open pose
291	58.89960806291005	-0.430587	-16.4273	4	10	6	0.40	0.00	0.40	0.40	-	yes	excluded; geometry warning; 19 clashes; 2 protein clashes	Open pose
292	59.02722578856878	-0.457963	-19.2334	5	12	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 23 clashes; 2 protein clashes	Open pose
286	59.77069341468784	-0.453861	-17.4081	4	12	8	0.53	0.17	0.40	0.40	-	yes	excluded; geometry warning; 18 clashes; 3 protein clashes	Open pose

Heterocycles & Functional Groups

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OHD_TbNat_127

Recognized patterns

Bio motif

Functional group

Ring system

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Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

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