FAIRMol

NMT-TY0775

ID 1306

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(N)cc(N)n2)cc1

Formula: C12H14N6O3S | MW: 322.3500000000001

LogP: 0.4001999999999995 | TPSA: 153.08999999999997

HBA/HBD: 7/4 | RotB: 4

InChIKey: VTFYFLQLXVKTAW-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Primary amine ×2 Secondary amine Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.443180-
DOCK_BASE_INTER_RANK-1.329440-
DOCK_BASE_INTER_RANK-1.621330-
DOCK_BASE_INTER_RANK-1.579400-
DOCK_BASE_INTER_RANK-1.122610-
DOCK_BASE_INTER_RANK-1.094830-
DOCK_BASE_INTER_RANK-0.894267-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.567535-
DOCK_FINAL_RANK0.644220-
DOCK_FINAL_RANK2.203446-
DOCK_FINAL_RANK1.504644-
DOCK_FINAL_RANK4.781992-
DOCK_FINAL_RANK2.290806-
DOCK_FINAL_RANK2.246165-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.681468-
DOCK_MAX_CLASH_OVERLAP0.654068-
DOCK_MAX_CLASH_OVERLAP0.714508-
DOCK_MAX_CLASH_OVERLAP0.710987-
DOCK_MAX_CLASH_OVERLAP0.654012-
DOCK_MAX_CLASH_OVERLAP0.681451-
DOCK_MAX_CLASH_OVERLAP0.654024-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.529531-
DOCK_PRE_RANK0.616684-
DOCK_PRE_RANK2.174016-
DOCK_PRE_RANK1.475631-
DOCK_PRE_RANK4.740609-
DOCK_PRE_RANK2.253266-
DOCK_PRE_RANK2.219682-
DOCK_PRIMARY_POSE_ID1718-
DOCK_PRIMARY_POSE_ID2992-
DOCK_PRIMARY_POSE_ID4366-
DOCK_PRIMARY_POSE_ID5040-
DOCK_PRIMARY_POSE_ID6358-
DOCK_PRIMARY_POSE_ID7090-
DOCK_PRIMARY_POSE_ID13226-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:THR180;A:TRP47;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA: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:ILE76;A:LEU101;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ncccn1)c1ccccc1-
DOCK_SCORE-30.739200-
DOCK_SCORE-27.102300-
DOCK_SCORE-31.873100-
DOCK_SCORE-31.060800-
DOCK_SCORE-21.433100-
DOCK_SCORE-22.261400-
DOCK_SCORE-18.048900-
DOCK_SCORE_INTER-31.749900-
DOCK_SCORE_INTER-29.247700-
DOCK_SCORE_INTER-35.669200-
DOCK_SCORE_INTER-34.746900-
DOCK_SCORE_INTER-24.697400-
DOCK_SCORE_INTER-24.086300-
DOCK_SCORE_INTER-19.673900-
DOCK_SCORE_INTER_KCAL-7.583337-
DOCK_SCORE_INTER_KCAL-6.985696-
DOCK_SCORE_INTER_KCAL-8.519446-
DOCK_SCORE_INTER_KCAL-8.299158-
DOCK_SCORE_INTER_KCAL-5.898875-
DOCK_SCORE_INTER_KCAL-5.752916-
DOCK_SCORE_INTER_KCAL-4.699032-
DOCK_SCORE_INTER_NORM-1.443180-
DOCK_SCORE_INTER_NORM-1.329440-
DOCK_SCORE_INTER_NORM-1.621330-
DOCK_SCORE_INTER_NORM-1.579400-
DOCK_SCORE_INTER_NORM-1.122610-
DOCK_SCORE_INTER_NORM-1.094830-
DOCK_SCORE_INTER_NORM-0.894267-
DOCK_SCORE_INTRA1.010760-
DOCK_SCORE_INTRA2.145410-
DOCK_SCORE_INTRA3.796030-
DOCK_SCORE_INTRA3.686080-
DOCK_SCORE_INTRA3.264370-
DOCK_SCORE_INTRA1.824940-
DOCK_SCORE_INTRA1.625020-
DOCK_SCORE_INTRA_KCAL0.241416-
DOCK_SCORE_INTRA_KCAL0.512423-
DOCK_SCORE_INTRA_KCAL0.906667-
DOCK_SCORE_INTRA_KCAL0.880405-
DOCK_SCORE_INTRA_KCAL0.779682-
DOCK_SCORE_INTRA_KCAL0.435880-
DOCK_SCORE_INTRA_KCAL0.388130-
DOCK_SCORE_INTRA_NORM0.045943-
DOCK_SCORE_INTRA_NORM0.097519-
DOCK_SCORE_INTRA_NORM0.172547-
DOCK_SCORE_INTRA_NORM0.167549-
DOCK_SCORE_INTRA_NORM0.148380-
DOCK_SCORE_INTRA_NORM0.082952-
DOCK_SCORE_INTRA_NORM0.073865-
DOCK_SCORE_KCAL-7.341935-
DOCK_SCORE_KCAL-6.473276-
DOCK_SCORE_KCAL-7.612762-
DOCK_SCORE_KCAL-7.418748-
DOCK_SCORE_KCAL-5.119210-
DOCK_SCORE_KCAL-5.317046-
DOCK_SCORE_KCAL-4.310908-
DOCK_SCORE_NORM-1.397230-
DOCK_SCORE_NORM-1.231920-
DOCK_SCORE_NORM-1.448780-
DOCK_SCORE_NORM-1.411860-
DOCK_SCORE_NORM-0.974231-
DOCK_SCORE_NORM-1.011880-
DOCK_SCORE_NORM-0.820403-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_FORMULAC12H14N6O3S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_LOGP0.400200-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_MW322.350000-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_NAMENMT-TY0775-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_SOURCE_TPSA153.090000-
DOCK_STRAIN_DELTA28.456875-
DOCK_STRAIN_DELTA21.866722-
DOCK_STRAIN_DELTA23.168612-
DOCK_STRAIN_DELTA22.886557-
DOCK_STRAIN_DELTA30.336869-
DOCK_STRAIN_DELTA28.190753-
DOCK_STRAIN_DELTA21.115867-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT20-
EXACT_MASS322.084809308Da
FORMULAC12H14N6O3S-
HBA7-
HBD4-
LOGP0.4001999999999995-
MOL_WEIGHT322.3500000000001g/mol
QED_SCORE0.6350028714159174-
ROTATABLE_BONDS4-
TPSA153.08999999999997A^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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T05 T05 selection_import_t05 1
native pose available
 0.6442195763958853 -27.1023 10 0.59 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.5046437215015587 -31.0608 15 0.79 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.2034459721359783 -31.8731 15 0.79 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.24616501655484 -18.0489 6 0.75 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.2908060151210927 -22.2614 14 0.78 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.5675353354275776 -30.7392 11 0.55 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.781991966211684 -21.4331 17 1.00 - 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
282 0.6442195763958853 -1.32944 -27.1023 10 14 10 0.59 0.29 0.50 0.60 - no geometry warning; 8 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.9 Open pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
299 1.5046437215015587 -1.5794 -31.0608 11 18 15 0.79 0.67 0.80 0.80 - no geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 22.9 Open pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
303 2.2034459721359783 -1.62133 -31.8731 11 18 15 0.79 0.67 0.80 0.80 - no geometry warning; 9 clashes; 2 protein clashes; 4 cofactor-context clashes; moderate strain Δ 23.2 Open pose
T20 — T20 1 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
347 2.24616501655484 -0.894267 -18.0489 7 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 21.1 Open pose
T11 — T11 1 poses · report selection_import_t11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
316 2.2908060151210927 -1.09483 -22.2614 6 14 14 0.78 0.80 0.80 0.75 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.2 Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
363 2.5675353354275776 -1.44318 -30.7392 9 17 11 0.55 0.57 0.80 0.80 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 28.5 Open pose
T10 — T10 1 poses · report selection_import_t10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
262 4.781991966211684 -1.12261 -21.4331 11 18 17 1.00 0.46 0.36 0.45 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.3 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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