Compound detail

SMILES: COc1ccc(/C=N/Nc2ncnc3c(Nc4ccc(OCCCO)cc4)ncnc23)cc1O

Formula: C23H23N7O4 | MW: 461.4820000000002

LogP: 3.0848000000000013 | TPSA: 146.90000000000003

HBA/HBD: 11/4 | RotB: 10

InChIKey: UDQVMFSRPMHNBR-KVSWJAHQSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Alcohol Phenol Aryl ether ×2 Imine Ether ×2

Ring system

Benzene ×2 Pyrimidine ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.764614	-
DOCK_BASE_INTER_RANK	-0.808417	-
DOCK_BASE_INTER_RANK	-0.780160	-
DOCK_BASE_INTER_RANK	-0.761521	-
DOCK_BASE_INTER_RANK	-0.895866	-
DOCK_BASE_INTER_RANK	-0.669199	-
DOCK_BASE_INTER_RANK	-0.643558	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CONTACT_COUNT	22.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	22.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	23.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	2.453411	-
DOCK_FINAL_RANK	1.346858	-
DOCK_FINAL_RANK	1.682346	-
DOCK_FINAL_RANK	5.569346	-
DOCK_FINAL_RANK	5.369926	-
DOCK_FINAL_RANK	2.210486	-
DOCK_FINAL_RANK	3.765478	-
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_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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA111	1	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN327	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY112	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY195	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY235	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY393	1	-
DOCK_IFP::A:GLY49	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:HIS197	1	-
DOCK_IFP::A:HIS428	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE285	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE196	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PRO113	1	-
DOCK_IFP::A:PRO24	1	-
DOCK_IFP::A:PRO26	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER195	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR117	1	-
DOCK_IFP::A:THR132	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR360	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL115	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ARG97	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:LYS57	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE55	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PHE91	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:VAL156	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_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.680562	-
DOCK_MAX_CLASH_OVERLAP	0.680579	-
DOCK_MAX_CLASH_OVERLAP	0.680574	-
DOCK_MAX_CLASH_OVERLAP	0.680596	-
DOCK_MAX_CLASH_OVERLAP	0.676595	-
DOCK_MAX_CLASH_OVERLAP	0.676688	-
DOCK_MAX_CLASH_OVERLAP	0.676586	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	2.358683	-
DOCK_PRE_RANK	1.258798	-
DOCK_PRE_RANK	1.580192	-
DOCK_PRE_RANK	5.474695	-
DOCK_PRE_RANK	5.265655	-
DOCK_PRE_RANK	2.124890	-
DOCK_PRE_RANK	3.631798	-
DOCK_PRIMARY_POSE_ID	444	-
DOCK_PRIMARY_POSE_ID	1105	-
DOCK_PRIMARY_POSE_ID	5790	-
DOCK_PRIMARY_POSE_ID	6409	-
DOCK_PRIMARY_POSE_ID	8467	-
DOCK_PRIMARY_POSE_ID	11254	-
DOCK_PRIMARY_POSE_ID	11899	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t01	-
DOCK_REPORT_ID	selection_import_t02	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO24;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:THR74;A:TYR49;A:VAL115	-
DOCK_RESIDUE_CONTACTS	A:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN327;A:ASP332;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PHE196;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR331;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ARG287;A:ARG361;A:CYS375;A:GLY195;A:GLY197;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR360;A:THR374;A:VAL362	-
DOCK_RESIDUE_CONTACTS	A:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1	-
DOCK_SCORE	-17.376500	-
DOCK_SCORE	-18.675000	-
DOCK_SCORE	-19.788800	-
DOCK_SCORE	-17.001000	-
DOCK_SCORE	-25.099100	-
DOCK_SCORE	-19.192700	-
DOCK_SCORE	-19.764600	-
DOCK_SCORE_INTER	-25.996900	-
DOCK_SCORE_INTER	-27.486200	-
DOCK_SCORE_INTER	-26.525500	-
DOCK_SCORE_INTER	-25.891700	-
DOCK_SCORE_INTER	-30.459400	-
DOCK_SCORE_INTER	-22.752800	-
DOCK_SCORE_INTER	-21.881000	-
DOCK_SCORE_INTER_KCAL	-6.209256	-
DOCK_SCORE_INTER_KCAL	-6.564969	-
DOCK_SCORE_INTER_KCAL	-6.335510	-
DOCK_SCORE_INTER_KCAL	-6.184129	-
DOCK_SCORE_INTER_KCAL	-7.275106	-
DOCK_SCORE_INTER_KCAL	-5.434415	-
DOCK_SCORE_INTER_KCAL	-5.226189	-
DOCK_SCORE_INTER_NORM	-0.764614	-
DOCK_SCORE_INTER_NORM	-0.808417	-
DOCK_SCORE_INTER_NORM	-0.780160	-
DOCK_SCORE_INTER_NORM	-0.761521	-
DOCK_SCORE_INTER_NORM	-0.895866	-
DOCK_SCORE_INTER_NORM	-0.669199	-
DOCK_SCORE_INTER_NORM	-0.643558	-
DOCK_SCORE_INTRA	8.620320	-
DOCK_SCORE_INTRA	8.811140	-
DOCK_SCORE_INTRA	6.736620	-
DOCK_SCORE_INTRA	8.228130	-
DOCK_SCORE_INTRA	5.360320	-
DOCK_SCORE_INTRA	3.348100	-
DOCK_SCORE_INTRA	2.116370	-
DOCK_SCORE_INTRA_KCAL	2.058929	-
DOCK_SCORE_INTRA_KCAL	2.104506	-
DOCK_SCORE_INTRA_KCAL	1.609015	-
DOCK_SCORE_INTRA_KCAL	1.965256	-
DOCK_SCORE_INTRA_KCAL	1.280291	-
DOCK_SCORE_INTRA_KCAL	0.799680	-
DOCK_SCORE_INTRA_KCAL	0.505487	-
DOCK_SCORE_INTRA_NORM	0.253539	-
DOCK_SCORE_INTRA_NORM	0.259151	-
DOCK_SCORE_INTRA_NORM	0.198136	-
DOCK_SCORE_INTRA_NORM	0.242004	-
DOCK_SCORE_INTRA_NORM	0.157657	-
DOCK_SCORE_INTRA_NORM	0.098473	-
DOCK_SCORE_INTRA_NORM	0.062246	-
DOCK_SCORE_KCAL	-4.150308	-
DOCK_SCORE_KCAL	-4.460449	-
DOCK_SCORE_KCAL	-4.726476	-
DOCK_SCORE_KCAL	-4.060621	-
DOCK_SCORE_KCAL	-5.994820	-
DOCK_SCORE_KCAL	-4.584100	-
DOCK_SCORE_KCAL	-4.720696	-
DOCK_SCORE_NORM	-0.511075	-
DOCK_SCORE_NORM	-0.549265	-
DOCK_SCORE_NORM	-0.582024	-
DOCK_SCORE_NORM	-0.500029	-
DOCK_SCORE_NORM	-0.738209	-
DOCK_SCORE_NORM	-0.564492	-
DOCK_SCORE_NORM	-0.581312	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.662588	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.211922	-
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	0.019488	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.006233	-
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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T02_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T13_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C23H23N7O4	-
DOCK_SOURCE_FORMULA	C23H23N7O4	-
DOCK_SOURCE_FORMULA	C23H23N7O4	-
DOCK_SOURCE_FORMULA	C23H23N7O4	-
DOCK_SOURCE_FORMULA	C23H23N7O4	-
DOCK_SOURCE_FORMULA	C23H23N7O4	-
DOCK_SOURCE_FORMULA	C23H23N7O4	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBA	11.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_LOGP	3.084800	-
DOCK_SOURCE_LOGP	3.084800	-
DOCK_SOURCE_LOGP	3.084800	-
DOCK_SOURCE_LOGP	3.084800	-
DOCK_SOURCE_LOGP	3.084800	-
DOCK_SOURCE_LOGP	3.084800	-
DOCK_SOURCE_LOGP	3.084800	-
DOCK_SOURCE_MW	461.482000	-
DOCK_SOURCE_MW	461.482000	-
DOCK_SOURCE_MW	461.482000	-
DOCK_SOURCE_MW	461.482000	-
DOCK_SOURCE_MW	461.482000	-
DOCK_SOURCE_MW	461.482000	-
DOCK_SOURCE_MW	461.482000	-
DOCK_SOURCE_NAME	OHD_MAC_47	-
DOCK_SOURCE_NAME	OHD_MAC_47	-
DOCK_SOURCE_NAME	OHD_MAC_47	-
DOCK_SOURCE_NAME	OHD_MAC_47	-
DOCK_SOURCE_NAME	OHD_MAC_47	-
DOCK_SOURCE_NAME	OHD_MAC_47	-
DOCK_SOURCE_NAME	OHD_MAC_47	-
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_RINGS	4.000000	-
DOCK_SOURCE_TPSA	146.900000	-
DOCK_SOURCE_TPSA	146.900000	-
DOCK_SOURCE_TPSA	146.900000	-
DOCK_SOURCE_TPSA	146.900000	-
DOCK_SOURCE_TPSA	146.900000	-
DOCK_SOURCE_TPSA	146.900000	-
DOCK_SOURCE_TPSA	146.900000	-
DOCK_STRAIN_DELTA	53.778303	-
DOCK_STRAIN_DELTA	51.179353	-
DOCK_STRAIN_DELTA	56.620289	-
DOCK_STRAIN_DELTA	53.748099	-
DOCK_STRAIN_DELTA	57.421844	-
DOCK_STRAIN_DELTA	50.205869	-
DOCK_STRAIN_DELTA	68.283836	-
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_STRAIN_OK	0	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T09	-
DOCK_TARGET	T10	-
DOCK_TARGET	T13	-
DOCK_TARGET	T17	-
DOCK_TARGET	T18	-
EXACT_MASS	461.18115221600004	Da
FORMULA	C23H23N7O4	-
HBA	11	-
HBD	4	-
LOGP	3.0848000000000013	-
MOL_WEIGHT	461.4820000000002	g/mol
QED_SCORE	0.15774335408035972	-
ROTATABLE_BONDS	10	-
TPSA	146.90000000000003	A^2

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
T17	T17	selection_import_t17	1	2.2104857339584942	-19.1927	-	-	-	Best pose

T17 — T17 1 poses · report selection_import_t17

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
411	2.2104857339584942	-0.669199	-19.1927	12	21	-	-	-	-	-	-	no	geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 50.2	Open pose

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

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

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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Edit compound

OHD_MAC_47

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer