Compound detail

SMILES: NNc1ncnc2c(Nc3cccc(OCc4ccncc4)c3)ncnc12

Formula: C18H16N8O | MW: 360.38100000000014

LogP: 2.422999999999999 | TPSA: 123.75999999999999

HBA/HBD: 9/3 | RotB: 6

InChIKey: UOHUOLJHAFNGMO-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic Ionizable base ×3

Functional group

Secondary amine Aryl ether Hydrazine Ether

Ring system

Benzene Pyridine Pyrimidine ×2

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.966783	-
DOCK_BASE_INTER_RANK	-1.594130	-
DOCK_BASE_INTER_RANK	-1.585970	-
DOCK_BASE_INTER_RANK	-1.450490	-
DOCK_BASE_INTER_RANK	-1.459160	-
DOCK_BASE_INTER_RANK	-0.944168	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	7	-
DOCK_FINAL_RANK	5.219793	-
DOCK_FINAL_RANK	5.681450	-
DOCK_FINAL_RANK	6.219769	-
DOCK_FINAL_RANK	4.645077	-
DOCK_FINAL_RANK	5.993552	-
DOCK_FINAL_RANK	4.630937	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE233	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:VAL164	1	-
DOCK_IFP::A:VAL164	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU179	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE55	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR178	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	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_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.677533	-
DOCK_MAX_CLASH_OVERLAP	0.733734	-
DOCK_MAX_CLASH_OVERLAP	0.722289	-
DOCK_MAX_CLASH_OVERLAP	0.677548	-
DOCK_MAX_CLASH_OVERLAP	0.677574	-
DOCK_MAX_CLASH_OVERLAP	0.677474	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	4.304568	-
DOCK_PRE_RANK	4.152050	-
DOCK_PRE_RANK	4.690111	-
DOCK_PRE_RANK	2.892352	-
DOCK_PRE_RANK	4.560843	-
DOCK_PRE_RANK	3.981681	-
DOCK_PRIMARY_POSE_ID	8724	-
DOCK_PRIMARY_POSE_ID	11325	-
DOCK_PRIMARY_POSE_ID	12970	-
DOCK_PRIMARY_POSE_ID	16492	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T06	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T08	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T08	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T09	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU179;B:MET53;B:PHE55;B:PHE56;B:THR180;B:TRP47;B:TYR162;B:TYR178;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_SCAFFOLD	c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1	-
DOCK_SCAFFOLD	c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1	-
DOCK_SCAFFOLD	c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1	-
DOCK_SCAFFOLD	c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1	-
DOCK_SCAFFOLD	c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1	-
DOCK_SCAFFOLD	c1cc(Nc2ncnc3cncnc23)cc(OCc2ccncc2)c1	-
DOCK_SCORE	-22.637900	-
DOCK_SCORE	-34.774700	-
DOCK_SCORE	-34.001100	-
DOCK_SCORE	-32.341000	-
DOCK_SCORE	-33.262600	-
DOCK_SCORE	-25.375900	-
DOCK_SCORE_INTER	-26.103100	-
DOCK_SCORE_INTER	-43.041600	-
DOCK_SCORE_INTER	-42.821200	-
DOCK_SCORE_INTER	-39.163100	-
DOCK_SCORE_INTER	-39.397300	-
DOCK_SCORE_INTER	-25.492500	-
DOCK_SCORE_INTER_KCAL	-6.234621	-
DOCK_SCORE_INTER_KCAL	-10.280314	-
DOCK_SCORE_INTER_KCAL	-10.227672	-
DOCK_SCORE_INTER_KCAL	-9.353950	-
DOCK_SCORE_INTER_KCAL	-9.409888	-
DOCK_SCORE_INTER_KCAL	-6.088782	-
DOCK_SCORE_INTER_NORM	-0.966783	-
DOCK_SCORE_INTER_NORM	-1.594130	-
DOCK_SCORE_INTER_NORM	-1.585970	-
DOCK_SCORE_INTER_NORM	-1.450490	-
DOCK_SCORE_INTER_NORM	-1.459160	-
DOCK_SCORE_INTER_NORM	-0.944168	-
DOCK_SCORE_INTRA	3.465260	-
DOCK_SCORE_INTRA	8.266900	-
DOCK_SCORE_INTRA	8.820140	-
DOCK_SCORE_INTRA	6.822160	-
DOCK_SCORE_INTRA	6.134730	-
DOCK_SCORE_INTRA	0.116652	-
DOCK_SCORE_INTRA_KCAL	0.827663	-
DOCK_SCORE_INTRA_KCAL	1.974516	-
DOCK_SCORE_INTRA_KCAL	2.106655	-
DOCK_SCORE_INTRA_KCAL	1.629446	-
DOCK_SCORE_INTRA_KCAL	1.465256	-
DOCK_SCORE_INTRA_KCAL	0.027862	-
DOCK_SCORE_INTRA_NORM	0.128343	-
DOCK_SCORE_INTRA_NORM	0.306182	-
DOCK_SCORE_INTRA_NORM	0.326672	-
DOCK_SCORE_INTRA_NORM	0.252673	-
DOCK_SCORE_INTRA_NORM	0.227212	-
DOCK_SCORE_INTRA_NORM	0.004320	-
DOCK_SCORE_KCAL	-5.406972	-
DOCK_SCORE_KCAL	-8.305798	-
DOCK_SCORE_KCAL	-8.121027	-
DOCK_SCORE_KCAL	-7.724518	-
DOCK_SCORE_KCAL	-7.944639	-
DOCK_SCORE_KCAL	-6.060932	-
DOCK_SCORE_NORM	-0.838440	-
DOCK_SCORE_NORM	-1.287950	-
DOCK_SCORE_NORM	-1.259300	-
DOCK_SCORE_NORM	-1.197810	-
DOCK_SCORE_NORM	-1.231950	-
DOCK_SCORE_NORM	-0.939848	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
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_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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T06_top1000.sdf	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T08_top1000.sdf	-
DOCK_SOURCE_FILE	results_T08_top1000.sdf	-
DOCK_SOURCE_FILE	results_T09_top1000.sdf	-
DOCK_SOURCE_FORMULA	C18H16N8O	-
DOCK_SOURCE_FORMULA	C18H16N8O	-
DOCK_SOURCE_FORMULA	C18H16N8O	-
DOCK_SOURCE_FORMULA	C18H16N8O	-
DOCK_SOURCE_FORMULA	C18H16N8O	-
DOCK_SOURCE_FORMULA	C18H16N8O	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_HEAVY_ATOMS	27.000000	-
DOCK_SOURCE_LOGP	2.423000	-
DOCK_SOURCE_LOGP	2.423000	-
DOCK_SOURCE_LOGP	2.423000	-
DOCK_SOURCE_LOGP	2.423000	-
DOCK_SOURCE_LOGP	2.423000	-
DOCK_SOURCE_LOGP	2.423000	-
DOCK_SOURCE_MW	360.381000	-
DOCK_SOURCE_MW	360.381000	-
DOCK_SOURCE_MW	360.381000	-
DOCK_SOURCE_MW	360.381000	-
DOCK_SOURCE_MW	360.381000	-
DOCK_SOURCE_MW	360.381000	-
DOCK_SOURCE_NAME	OHD_Leishmania_310	-
DOCK_SOURCE_NAME	OHD_Leishmania_310	-
DOCK_SOURCE_NAME	OHD_MAC_7	-
DOCK_SOURCE_NAME	OHD_MAC_7	-
DOCK_SOURCE_NAME	OHD_Leishmania_310	-
DOCK_SOURCE_NAME	OHD_MAC_7	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	123.760000	-
DOCK_SOURCE_TPSA	123.760000	-
DOCK_SOURCE_TPSA	123.760000	-
DOCK_SOURCE_TPSA	123.760000	-
DOCK_SOURCE_TPSA	123.760000	-
DOCK_SOURCE_TPSA	123.760000	-
DOCK_STRAIN_DELTA	27.253742	-
DOCK_STRAIN_DELTA	37.489994	-
DOCK_STRAIN_DELTA	37.494304	-
DOCK_STRAIN_DELTA	41.212091	-
DOCK_STRAIN_DELTA	35.878494	-
DOCK_STRAIN_DELTA	22.820927	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T08	-
DOCK_TARGET	T09	-
EXACT_MASS	360.1447071320001	Da
FORMULA	C18H16N8O	-
HBA	9	-
HBD	3	-
LOGP	2.422999999999999	-
MOL_WEIGHT	360.38100000000014	g/mol
QED_SCORE	0.35105984810132773	-
ROTATABLE_BONDS	6	-
TPSA	123.75999999999999	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
T09	T09	dockmulti_91311c650f2e_T09	1 native pose available	4.630936644762207	-25.3759	12	0.57	-	Best pose
T08	T08	dockmulti_91311c650f2e_T08	2 native pose available	4.645077071742692	-32.341	15	0.79	-	Best pose
T06	T06	dockmulti_91311c650f2e_T06	1 native pose available	5.219792930285267	-22.6379	17	0.81	-	Best pose
T07	T07	dockmulti_91311c650f2e_T07	2 native pose available	5.681449860451923	-34.7747	15	0.79	-	Best pose

T09 — T09 1 poses · report dockmulti_91311c650f2e_T09

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
1295	4.630936644762207	-0.944168	-25.3759	8	17	12	0.57	0.14	0.17	0.17	-	no	geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 22.8	Open pose

T08 — T08 2 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
1036	4.645077071742692	-1.45049	-32.341	12	17	15	0.79	0.67	0.60	0.80	-	no	geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 41.2	Open pose
117	5.993552217946947	-1.45916	-33.2626	11	19	16	0.84	0.67	0.60	0.80	-	no	geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 35.9	Open pose

T06 — T06 1 poses · report dockmulti_91311c650f2e_T06

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
145	5.219792930285267	-0.966783	-22.6379	4	18	17	0.81	0.40	0.50	0.75	-	no	geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 27.3	Open pose

T07 — T07 2 poses · report dockmulti_91311c650f2e_T07

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
102	5.681449860451923	-1.59413	-34.7747	10	20	15	0.79	0.67	0.60	0.60	-	no	geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 37.5	Open pose
887	6.219769498690958	-1.58597	-34.0011	11	20	15	0.79	0.67	0.60	0.60	-	no	geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 37.5	Open pose

Heterocycles & Functional Groups

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OHD_Leishmania_310

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Heterocycles & Functional Groups

Heterocycles

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