Compound detail

SMILES: Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O

Formula: C11H12FIN4O3 | MW: 394.14400000000006

LogP: 0.20680000000000026 | TPSA: 106.42

HBA/HBD: 6/3 | RotB: 2

InChIKey: XMTIATHWOKECGD-IOSLPCCCSA-N

Recognized patterns

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

Highlighted: 1 pattern Ether Clear highlight

Bio motif

ATP mimic pyrimidine Nucleoside sugar H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Ionizable base

Functional group

Primary amine Alcohol ×2 Fluorine Iodine Ether

Ring system

Pyrimidine Tetrahydrofuran

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.455100	-
DOCK_BASE_INTER_RANK	-1.460530	-
DOCK_BASE_INTER_RANK	-1.463720	-
DOCK_BASE_INTER_RANK	-1.133270	-
DOCK_BASE_INTER_RANK	-1.121470	-
DOCK_BASE_INTER_RANK	-1.150090	-
DOCK_BASE_INTER_RANK	-0.974638	-
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	4.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CLASH_COUNT	5.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	20	-
DOCK_FINAL_RANK	0.717249	-
DOCK_FINAL_RANK	0.855384	-
DOCK_FINAL_RANK	1.610850	-
DOCK_FINAL_RANK	3.340276	-
DOCK_FINAL_RANK	3.372491	-
DOCK_FINAL_RANK	3.484443	-
DOCK_FINAL_RANK	0.611773	-
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:ALA334	1	-
DOCK_IFP::A:ALA334	1	-
DOCK_IFP::A:ALA334	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PRO338	1	-
DOCK_IFP::A:PRO338	1	-
DOCK_IFP::A:PRO338	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR283	1	-
DOCK_IFP::A:TYR283	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::D:ARG287	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_MAX_CLASH_OVERLAP	0.697523	-
DOCK_MAX_CLASH_OVERLAP	0.697520	-
DOCK_MAX_CLASH_OVERLAP	0.696897	-
DOCK_MAX_CLASH_OVERLAP	0.697548	-
DOCK_MAX_CLASH_OVERLAP	0.697036	-
DOCK_MAX_CLASH_OVERLAP	0.697586	-
DOCK_MAX_CLASH_OVERLAP	0.697457	-
DOCK_POSE_COUNT	3	-
DOCK_POSE_COUNT	3	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	0.700441	-
DOCK_PRE_RANK	0.838433	-
DOCK_PRE_RANK	1.585505	-
DOCK_PRE_RANK	3.307119	-
DOCK_PRE_RANK	3.337780	-
DOCK_PRE_RANK	3.451173	-
DOCK_PRE_RANK	0.577188	-
DOCK_PRIMARY_POSE_ID	2753	-
DOCK_PRIMARY_POSE_ID	8916	-
DOCK_PRIMARY_POSE_ID	12978	-
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_t05	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:TYR283;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:TYR283;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA334;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:PRO338;A:THR241;A:VAL335;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA334;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:PRO338;A:THR241;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA334;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:PRO338;A:THR241;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:THR397;A:THR463	-
DOCK_SCAFFOLD	c1ncc2ccn(C3CCCO3)c2n1	-
DOCK_SCAFFOLD	c1ncc2ccn(C3CCCO3)c2n1	-
DOCK_SCAFFOLD	c1ncc2ccn(C3CCCO3)c2n1	-
DOCK_SCAFFOLD	c1ncc2ccn(C3CCCO3)c2n1	-
DOCK_SCAFFOLD	c1ncc2ccn(C3CCCO3)c2n1	-
DOCK_SCAFFOLD	c1ncc2ccn(C3CCCO3)c2n1	-
DOCK_SCAFFOLD	c1ncc2ccn(C3CCCO3)c2n1	-
DOCK_SCORE	-30.920200	-
DOCK_SCORE	-32.020700	-
DOCK_SCORE	-28.821600	-
DOCK_SCORE	-18.359200	-
DOCK_SCORE	-19.360600	-
DOCK_SCORE	-19.659200	-
DOCK_SCORE	-15.748100	-
DOCK_SCORE_INTER	-29.101900	-
DOCK_SCORE_INTER	-29.210600	-
DOCK_SCORE_INTER	-29.274400	-
DOCK_SCORE_INTER	-22.665500	-
DOCK_SCORE_INTER	-22.429400	-
DOCK_SCORE_INTER	-23.001800	-
DOCK_SCORE_INTER	-19.492800	-
DOCK_SCORE_INTER_KCAL	-6.950872	-
DOCK_SCORE_INTER_KCAL	-6.976835	-
DOCK_SCORE_INTER_KCAL	-6.992073	-
DOCK_SCORE_INTER_KCAL	-5.413564	-
DOCK_SCORE_INTER_KCAL	-5.357172	-
DOCK_SCORE_INTER_KCAL	-5.493888	-
DOCK_SCORE_INTER_KCAL	-4.655777	-
DOCK_SCORE_INTER_NORM	-1.455100	-
DOCK_SCORE_INTER_NORM	-1.460530	-
DOCK_SCORE_INTER_NORM	-1.463720	-
DOCK_SCORE_INTER_NORM	-1.133270	-
DOCK_SCORE_INTER_NORM	-1.121470	-
DOCK_SCORE_INTER_NORM	-1.150090	-
DOCK_SCORE_INTER_NORM	-0.974638	-
DOCK_SCORE_INTRA	-1.818240	-
DOCK_SCORE_INTRA	-2.810030	-
DOCK_SCORE_INTRA	0.452852	-
DOCK_SCORE_INTRA	4.270790	-
DOCK_SCORE_INTRA	2.952770	-
DOCK_SCORE_INTRA	3.252020	-
DOCK_SCORE_INTRA	3.744650	-
DOCK_SCORE_INTRA_KCAL	-0.434279	-
DOCK_SCORE_INTRA_KCAL	-0.671164	-
DOCK_SCORE_INTRA_KCAL	0.108162	-
DOCK_SCORE_INTRA_KCAL	1.020061	-
DOCK_SCORE_INTRA_KCAL	0.705257	-
DOCK_SCORE_INTRA_KCAL	0.776732	-
DOCK_SCORE_INTRA_KCAL	0.894395	-
DOCK_SCORE_INTRA_NORM	-0.090912	-
DOCK_SCORE_INTRA_NORM	-0.140502	-
DOCK_SCORE_INTRA_NORM	0.022643	-
DOCK_SCORE_INTRA_NORM	0.213539	-
DOCK_SCORE_INTRA_NORM	0.147639	-
DOCK_SCORE_INTRA_NORM	0.162601	-
DOCK_SCORE_INTRA_NORM	0.187232	-
DOCK_SCORE_KCAL	-7.385166	-
DOCK_SCORE_KCAL	-7.648016	-
DOCK_SCORE_KCAL	-6.883924	-
DOCK_SCORE_KCAL	-4.385021	-
DOCK_SCORE_KCAL	-4.624202	-
DOCK_SCORE_KCAL	-4.695521	-
DOCK_SCORE_KCAL	-3.761371	-
DOCK_SCORE_NORM	-1.546010	-
DOCK_SCORE_NORM	-1.601030	-
DOCK_SCORE_NORM	-1.441080	-
DOCK_SCORE_NORM	-0.917959	-
DOCK_SCORE_NORM	-0.968031	-
DOCK_SCORE_NORM	-0.982961	-
DOCK_SCORE_NORM	-0.787405	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.035480	-
DOCK_SCORE_RESTR	0.115974	-
DOCK_SCORE_RESTR	0.090542	-
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	0.001774	-
DOCK_SCORE_RESTR_NORM	0.005799	-
DOCK_SCORE_RESTR_NORM	0.004527	-
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	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C11H12FIN4O3	-
DOCK_SOURCE_FORMULA	C11H12FIN4O3	-
DOCK_SOURCE_FORMULA	C11H12FIN4O3	-
DOCK_SOURCE_FORMULA	C11H12FIN4O3	-
DOCK_SOURCE_FORMULA	C11H12FIN4O3	-
DOCK_SOURCE_FORMULA	C11H12FIN4O3	-
DOCK_SOURCE_FORMULA	C11H12FIN4O3	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
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_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	20.000000	-
DOCK_SOURCE_HEAVY_ATOMS	20.000000	-
DOCK_SOURCE_HEAVY_ATOMS	20.000000	-
DOCK_SOURCE_HEAVY_ATOMS	20.000000	-
DOCK_SOURCE_HEAVY_ATOMS	20.000000	-
DOCK_SOURCE_HEAVY_ATOMS	20.000000	-
DOCK_SOURCE_HEAVY_ATOMS	20.000000	-
DOCK_SOURCE_LOGP	0.206800	-
DOCK_SOURCE_LOGP	0.206800	-
DOCK_SOURCE_LOGP	0.206800	-
DOCK_SOURCE_LOGP	0.206800	-
DOCK_SOURCE_LOGP	0.206800	-
DOCK_SOURCE_LOGP	0.206800	-
DOCK_SOURCE_LOGP	0.206800	-
DOCK_SOURCE_MW	394.144000	-
DOCK_SOURCE_MW	394.144000	-
DOCK_SOURCE_MW	394.144000	-
DOCK_SOURCE_MW	394.144000	-
DOCK_SOURCE_MW	394.144000	-
DOCK_SOURCE_MW	394.144000	-
DOCK_SOURCE_MW	394.144000	-
DOCK_SOURCE_NAME	OHD_TB2021_16	-
DOCK_SOURCE_NAME	OHD_TC1_157	-
DOCK_SOURCE_NAME	OHD_TB2021_3	-
DOCK_SOURCE_NAME	OHD_TB2021_16	-
DOCK_SOURCE_NAME	OHD_TB2021_3	-
DOCK_SOURCE_NAME	OHD_TC1_157	-
DOCK_SOURCE_NAME	OHD_TC1_157	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	106.420000	-
DOCK_SOURCE_TPSA	106.420000	-
DOCK_SOURCE_TPSA	106.420000	-
DOCK_SOURCE_TPSA	106.420000	-
DOCK_SOURCE_TPSA	106.420000	-
DOCK_SOURCE_TPSA	106.420000	-
DOCK_SOURCE_TPSA	106.420000	-
DOCK_STRAIN_DELTA	12.905357	-
DOCK_STRAIN_DELTA	13.051187	-
DOCK_STRAIN_DELTA	20.280063	-
DOCK_STRAIN_DELTA	25.574234	-
DOCK_STRAIN_DELTA	26.525370	-
DOCK_STRAIN_DELTA	25.644410	-
DOCK_STRAIN_DELTA	26.449750	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T05	-
DOCK_TARGET	T05	-
DOCK_TARGET	T05	-
DOCK_TARGET	T14	-
DOCK_TARGET	T14	-
DOCK_TARGET	T14	-
DOCK_TARGET	T20	-
EXACT_MASS	393.993816464	Da
FORMULA	C11H12FIN4O3	-
HBA	6	-
HBD	3	-
LOGP	0.20680000000000026	-
MOL_WEIGHT	394.14400000000006	g/mol
QED_SCORE	0.6292274736062495	-
ROTATABLE_BONDS	2	-
TPSA	106.42	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	0.8553843860723078	-32.0207	-	-	-	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
74	0.8553843860723078	-1.46053	-32.0207	5	15	-	-	-	-	-	-	no	geometry warning; 4 clashes; 1 protein clash; 3 cofactor-context clashes	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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OHD_TB2021_16

Recognized patterns

Bio motif

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Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer