Compound detail

SMILES: Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1O

Formula: C11H9ClN4O3 | MW: 280.671

LogP: 1.6927999999999999 | TPSA: 110.86

HBA/HBD: 7/4 | RotB: 3

InChIKey: PJTJMBGVLYBKCZ-WLRTZDKTSA-N

Recognized patterns

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

Highlighted: 1 pattern Resorcinol Clear highlight

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Chlorine Imine

Ring system

Benzene Pyridazine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.648950	-
DOCK_BASE_INTER_RANK	-1.965670	-
DOCK_BASE_INTER_RANK	-2.273020	-
DOCK_BASE_INTER_RANK	-1.926220	-
DOCK_BASE_INTER_RANK	-1.556870	-
DOCK_BASE_INTER_RANK	-1.669060	-
DOCK_BASE_INTER_RANK	-1.529520	-
DOCK_BASE_INTER_RANK	-1.279970	-
DOCK_BASE_INTER_RANK	-1.132580	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	0.790105	-
DOCK_FINAL_RANK	2.834876	-
DOCK_FINAL_RANK	-1.211772	-
DOCK_FINAL_RANK	-0.461727	-
DOCK_FINAL_RANK	3.597283	-
DOCK_FINAL_RANK	3.364566	-
DOCK_FINAL_RANK	3.965506	-
DOCK_FINAL_RANK	1.919784	-
DOCK_FINAL_RANK	2.938360	-
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_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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASN208	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY50	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS93	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO338	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR195	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY75	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::D:ARG287	1	-
DOCK_IFP::D:ARG287	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_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.653588	-
DOCK_MAX_CLASH_OVERLAP	0.685413	-
DOCK_MAX_CLASH_OVERLAP	0.685413	-
DOCK_MAX_CLASH_OVERLAP	0.685446	-
DOCK_MAX_CLASH_OVERLAP	0.653555	-
DOCK_MAX_CLASH_OVERLAP	0.685410	-
DOCK_MAX_CLASH_OVERLAP	0.654002	-
DOCK_MAX_CLASH_OVERLAP	0.685428	-
DOCK_MAX_CLASH_OVERLAP	0.685038	-
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_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	0.761733	-
DOCK_PRE_RANK	2.751532	-
DOCK_PRE_RANK	-1.252467	-
DOCK_PRE_RANK	-0.499490	-
DOCK_PRE_RANK	3.574338	-
DOCK_PRE_RANK	3.324192	-
DOCK_PRE_RANK	3.933989	-
DOCK_PRE_RANK	1.868613	-
DOCK_PRE_RANK	2.887696	-
DOCK_PRIMARY_POSE_ID	2586	-
DOCK_PRIMARY_POSE_ID	3249	-
DOCK_PRIMARY_POSE_ID	4599	-
DOCK_PRIMARY_POSE_ID	5284	-
DOCK_PRIMARY_POSE_ID	6640	-
DOCK_PRIMARY_POSE_ID	7994	-
DOCK_PRIMARY_POSE_ID	9354	-
DOCK_PRIMARY_POSE_ID	10739	-
DOCK_PRIMARY_POSE_ID	12095	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:MET183;A:NDP302;A:PHE113;A:PRO187;A:THR195;A:TYR194;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:SER95;A:TYR174	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:SER95;A:TYR174	-
DOCK_RESIDUE_CONTACTS	A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ASN208;A:ASN91;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_SCAFFOLD	C(=NNc1cccnn1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1cccnn1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1cccnn1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1cccnn1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1cccnn1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1cccnn1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1cccnn1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1cccnn1)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1cccnn1)c1ccccc1	-
DOCK_SCORE	-25.090600	-
DOCK_SCORE	-32.648900	-
DOCK_SCORE	-41.250500	-
DOCK_SCORE	-35.179300	-
DOCK_SCORE	-25.543200	-
DOCK_SCORE	-29.255100	-
DOCK_SCORE	-21.670600	-
DOCK_SCORE	-22.024200	-
DOCK_SCORE	-19.697900	-
DOCK_SCORE_INTER	-31.330100	-
DOCK_SCORE_INTER	-37.347600	-
DOCK_SCORE_INTER	-43.187400	-
DOCK_SCORE_INTER	-36.598200	-
DOCK_SCORE_INTER	-29.580600	-
DOCK_SCORE_INTER	-31.712100	-
DOCK_SCORE_INTER	-29.060800	-
DOCK_SCORE_INTER	-24.319500	-
DOCK_SCORE_INTER	-21.518900	-
DOCK_SCORE_INTER_KCAL	-7.483069	-
DOCK_SCORE_INTER_KCAL	-8.920325	-
DOCK_SCORE_INTER_KCAL	-10.315138	-
DOCK_SCORE_INTER_KCAL	-8.741334	-
DOCK_SCORE_INTER_KCAL	-7.065208	-
DOCK_SCORE_INTER_KCAL	-7.574308	-
DOCK_SCORE_INTER_KCAL	-6.941056	-
DOCK_SCORE_INTER_KCAL	-5.808615	-
DOCK_SCORE_INTER_KCAL	-5.139703	-
DOCK_SCORE_INTER_NORM	-1.648950	-
DOCK_SCORE_INTER_NORM	-1.965670	-
DOCK_SCORE_INTER_NORM	-2.273020	-
DOCK_SCORE_INTER_NORM	-1.926220	-
DOCK_SCORE_INTER_NORM	-1.556870	-
DOCK_SCORE_INTER_NORM	-1.669060	-
DOCK_SCORE_INTER_NORM	-1.529520	-
DOCK_SCORE_INTER_NORM	-1.279970	-
DOCK_SCORE_INTER_NORM	-1.132580	-
DOCK_SCORE_INTRA	6.239430	-
DOCK_SCORE_INTRA	4.698700	-
DOCK_SCORE_INTRA	1.936850	-
DOCK_SCORE_INTRA	1.418900	-
DOCK_SCORE_INTRA	4.037410	-
DOCK_SCORE_INTRA	2.457000	-
DOCK_SCORE_INTRA	7.390150	-
DOCK_SCORE_INTRA	2.295220	-
DOCK_SCORE_INTRA	1.821020	-
DOCK_SCORE_INTRA_KCAL	1.490263	-
DOCK_SCORE_INTRA_KCAL	1.122266	-
DOCK_SCORE_INTRA_KCAL	0.462609	-
DOCK_SCORE_INTRA_KCAL	0.338899	-
DOCK_SCORE_INTRA_KCAL	0.964319	-
DOCK_SCORE_INTRA_KCAL	0.586845	-
DOCK_SCORE_INTRA_KCAL	1.765108	-
DOCK_SCORE_INTRA_KCAL	0.548204	-
DOCK_SCORE_INTRA_KCAL	0.434943	-
DOCK_SCORE_INTRA_NORM	0.328391	-
DOCK_SCORE_INTRA_NORM	0.247300	-
DOCK_SCORE_INTRA_NORM	0.101940	-
DOCK_SCORE_INTRA_NORM	0.074679	-
DOCK_SCORE_INTRA_NORM	0.212495	-
DOCK_SCORE_INTRA_NORM	0.129316	-
DOCK_SCORE_INTRA_NORM	0.388955	-
DOCK_SCORE_INTRA_NORM	0.120801	-
DOCK_SCORE_INTRA_NORM	0.095843	-
DOCK_SCORE_KCAL	-5.992789	-
DOCK_SCORE_KCAL	-7.798059	-
DOCK_SCORE_KCAL	-9.852517	-
DOCK_SCORE_KCAL	-8.402435	-
DOCK_SCORE_KCAL	-6.100891	-
DOCK_SCORE_KCAL	-6.987464	-
DOCK_SCORE_KCAL	-5.175936	-
DOCK_SCORE_KCAL	-5.260392	-
DOCK_SCORE_KCAL	-4.704765	-
DOCK_SCORE_NORM	-1.320560	-
DOCK_SCORE_NORM	-1.718370	-
DOCK_SCORE_NORM	-2.171080	-
DOCK_SCORE_NORM	-1.851540	-
DOCK_SCORE_NORM	-1.344380	-
DOCK_SCORE_NORM	-1.539740	-
DOCK_SCORE_NORM	-1.140560	-
DOCK_SCORE_NORM	-1.159170	-
DOCK_SCORE_NORM	-1.036730	-
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	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_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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C11H9ClN4O3	-
DOCK_SOURCE_FORMULA	C11H9ClN4O3	-
DOCK_SOURCE_FORMULA	C11H9ClN4O3	-
DOCK_SOURCE_FORMULA	C11H9ClN4O3	-
DOCK_SOURCE_FORMULA	C11H9ClN4O3	-
DOCK_SOURCE_FORMULA	C11H9ClN4O3	-
DOCK_SOURCE_FORMULA	C11H9ClN4O3	-
DOCK_SOURCE_FORMULA	C11H9ClN4O3	-
DOCK_SOURCE_FORMULA	C11H9ClN4O3	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
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_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_LOGP	1.692800	-
DOCK_SOURCE_LOGP	1.692800	-
DOCK_SOURCE_LOGP	1.692800	-
DOCK_SOURCE_LOGP	1.692800	-
DOCK_SOURCE_LOGP	1.692800	-
DOCK_SOURCE_LOGP	1.692800	-
DOCK_SOURCE_LOGP	1.692800	-
DOCK_SOURCE_LOGP	1.692800	-
DOCK_SOURCE_LOGP	1.692800	-
DOCK_SOURCE_MW	280.671000	-
DOCK_SOURCE_MW	280.671000	-
DOCK_SOURCE_MW	280.671000	-
DOCK_SOURCE_MW	280.671000	-
DOCK_SOURCE_MW	280.671000	-
DOCK_SOURCE_MW	280.671000	-
DOCK_SOURCE_MW	280.671000	-
DOCK_SOURCE_MW	280.671000	-
DOCK_SOURCE_MW	280.671000	-
DOCK_SOURCE_NAME	Z49719002	-
DOCK_SOURCE_NAME	Z49719002	-
DOCK_SOURCE_NAME	Z49719002	-
DOCK_SOURCE_NAME	Z49719002	-
DOCK_SOURCE_NAME	Z49719002	-
DOCK_SOURCE_NAME	Z49719002	-
DOCK_SOURCE_NAME	Z49719002	-
DOCK_SOURCE_NAME	Z49719002	-
DOCK_SOURCE_NAME	Z49719002	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	110.860000	-
DOCK_SOURCE_TPSA	110.860000	-
DOCK_SOURCE_TPSA	110.860000	-
DOCK_SOURCE_TPSA	110.860000	-
DOCK_SOURCE_TPSA	110.860000	-
DOCK_SOURCE_TPSA	110.860000	-
DOCK_SOURCE_TPSA	110.860000	-
DOCK_SOURCE_TPSA	110.860000	-
DOCK_SOURCE_TPSA	110.860000	-
DOCK_STRAIN_DELTA	22.448868	-
DOCK_STRAIN_DELTA	49.309195	-
DOCK_STRAIN_DELTA	29.961258	-
DOCK_STRAIN_DELTA	28.318788	-
DOCK_STRAIN_DELTA	18.425548	-
DOCK_STRAIN_DELTA	29.785206	-
DOCK_STRAIN_DELTA	24.538916	-
DOCK_STRAIN_DELTA	35.344896	-
DOCK_STRAIN_DELTA	35.098479	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T04	-
DOCK_TARGET	T05	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T10	-
DOCK_TARGET	T12	-
DOCK_TARGET	T14	-
DOCK_TARGET	T16	-
DOCK_TARGET	T18	-
EXACT_MASS	280.036317828	Da
FORMULA	C11H9ClN4O3	-
HBA	7	-
HBD	4	-
LOGP	1.6927999999999999	-
MOL_WEIGHT	280.671	g/mol
QED_SCORE	0.38674383386836686	-
ROTATABLE_BONDS	3	-
TPSA	110.86	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
T05	T05	selection_import_t05	1	2.834875949212269	-32.6489	-	-	-	Best pose

T05 — T05 1 poses · report selection_import_t05

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
539	2.834875949212269	-1.96567	-32.6489	13	12	-	-	-	-	-	-	no	geometry warning; 8 clashes; 2 protein clashes; 2 severe cofactor-context clashes; high strain Δ 49.3	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

Z49719002

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