FAIRMol

Z44847963

ID 887

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (54)
2D structure

SMILES: O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc(CSc2cccc3cccnc23)cc1

Formula: C24H19N3O3S | MW: 429.5010000000001

LogP: 4.702200000000004 | TPSA: 94.81000000000002

HBA/HBD: 6/3 | RotB: 6

InChIKey: LPMTXYXHUWBBOH-VULFUBBASA-N

Recognized patterns

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

Bio motif

Catechol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Phenol ×2 Sulfide Imine

Ring system

Benzene ×3 Pyridine Quinoline
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.530826-
DOCK_BASE_INTER_RANK-0.859579-
DOCK_BASE_INTER_RANK-0.745874-
DOCK_BASE_INTER_RANK-0.775606-
DOCK_BASE_INTER_RANK-0.641823-
DOCK_BASE_INTER_RANK-0.676537-
DOCK_BASE_INTER_RANK-0.547162-
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_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.649745-
DOCK_FINAL_RANK3.973675-
DOCK_FINAL_RANK5.120349-
DOCK_FINAL_RANK6.512836-
DOCK_FINAL_RANK6.567958-
DOCK_FINAL_RANK4.668870-
DOCK_FINAL_RANK6.040719-
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:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR3711-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR611-
DOCK_IFP::B:THR831-
DOCK_IFP::B:VAL871-
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_OVERLAP0.639886-
DOCK_MAX_CLASH_OVERLAP0.639912-
DOCK_MAX_CLASH_OVERLAP0.640198-
DOCK_MAX_CLASH_OVERLAP0.639831-
DOCK_MAX_CLASH_OVERLAP0.640065-
DOCK_MAX_CLASH_OVERLAP0.639707-
DOCK_MAX_CLASH_OVERLAP0.640208-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.444375-
DOCK_PRE_RANK3.827065-
DOCK_PRE_RANK4.332426-
DOCK_PRE_RANK5.662917-
DOCK_PRE_RANK5.700312-
DOCK_PRE_RANK4.390734-
DOCK_PRE_RANK5.338259-
DOCK_PRIMARY_POSE_ID7846-
DOCK_PRIMARY_POSE_ID11928-
DOCK_PRIMARY_POSE_ID17051-
DOCK_PRIMARY_POSE_ID22169-
DOCK_PRIMARY_POSE_ID29994-
DOCK_PRIMARY_POSE_ID44156-
DOCK_PRIMARY_POSE_ID49124-
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_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:TYR191;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:GLU43;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR61;B:THR83;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:CYS26;A:GLN341;A:GLU343;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:PRO338;A:PRO340;A:PRO344;A:TYR370;A:TYR371-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;A:GLU467;A:LEU399;A:LYS407;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397;A:THR473-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2cccc3cccnc23)cc1-
DOCK_SCORE-13.594900-
DOCK_SCORE-25.717300-
DOCK_SCORE-19.471800-
DOCK_SCORE-19.942800-
DOCK_SCORE-16.258600-
DOCK_SCORE-19.054100-
DOCK_SCORE-15.619100-
DOCK_SCORE_INTER-16.455600-
DOCK_SCORE_INTER-26.647000-
DOCK_SCORE_INTER-23.122100-
DOCK_SCORE_INTER-24.043800-
DOCK_SCORE_INTER-19.896500-
DOCK_SCORE_INTER-20.972600-
DOCK_SCORE_INTER-16.962000-
DOCK_SCORE_INTER_KCAL-3.930354-
DOCK_SCORE_INTER_KCAL-6.364529-
DOCK_SCORE_INTER_KCAL-5.522621-
DOCK_SCORE_INTER_KCAL-5.742765-
DOCK_SCORE_INTER_KCAL-4.752199-
DOCK_SCORE_INTER_KCAL-5.009222-
DOCK_SCORE_INTER_KCAL-4.051306-
DOCK_SCORE_INTER_NORM-0.530826-
DOCK_SCORE_INTER_NORM-0.859579-
DOCK_SCORE_INTER_NORM-0.745874-
DOCK_SCORE_INTER_NORM-0.775606-
DOCK_SCORE_INTER_NORM-0.641823-
DOCK_SCORE_INTER_NORM-0.676537-
DOCK_SCORE_INTER_NORM-0.547162-
DOCK_SCORE_INTRA2.860710-
DOCK_SCORE_INTRA0.929701-
DOCK_SCORE_INTRA3.650270-
DOCK_SCORE_INTRA4.100940-
DOCK_SCORE_INTRA3.637940-
DOCK_SCORE_INTRA1.918550-
DOCK_SCORE_INTRA1.342920-
DOCK_SCORE_INTRA_KCAL0.683269-
DOCK_SCORE_INTRA_KCAL0.222055-
DOCK_SCORE_INTRA_KCAL0.871852-
DOCK_SCORE_INTRA_KCAL0.979493-
DOCK_SCORE_INTRA_KCAL0.868907-
DOCK_SCORE_INTRA_KCAL0.458238-
DOCK_SCORE_INTRA_KCAL0.320751-
DOCK_SCORE_INTRA_NORM0.092281-
DOCK_SCORE_INTRA_NORM0.029990-
DOCK_SCORE_INTRA_NORM0.117751-
DOCK_SCORE_INTRA_NORM0.132289-
DOCK_SCORE_INTRA_NORM0.117353-
DOCK_SCORE_INTRA_NORM0.061889-
DOCK_SCORE_INTRA_NORM0.043320-
DOCK_SCORE_KCAL-3.247087-
DOCK_SCORE_KCAL-6.142474-
DOCK_SCORE_KCAL-4.650762-
DOCK_SCORE_KCAL-4.763258-
DOCK_SCORE_KCAL-3.883302-
DOCK_SCORE_KCAL-4.550996-
DOCK_SCORE_KCAL-3.730560-
DOCK_SCORE_NORM-0.438545-
DOCK_SCORE_NORM-0.829589-
DOCK_SCORE_NORM-0.628123-
DOCK_SCORE_NORM-0.643317-
DOCK_SCORE_NORM-0.524470-
DOCK_SCORE_NORM-0.614648-
DOCK_SCORE_NORM-0.503842-
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_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC24H19N3O3S-
DOCK_SOURCE_FORMULAC24H19N3O3S-
DOCK_SOURCE_FORMULAC24H19N3O3S-
DOCK_SOURCE_FORMULAC24H19N3O3S-
DOCK_SOURCE_FORMULAC24H19N3O3S-
DOCK_SOURCE_FORMULAC24H19N3O3S-
DOCK_SOURCE_FORMULAC24H19N3O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP4.702200-
DOCK_SOURCE_LOGP4.702200-
DOCK_SOURCE_LOGP4.702200-
DOCK_SOURCE_LOGP4.702200-
DOCK_SOURCE_LOGP4.702200-
DOCK_SOURCE_LOGP4.702200-
DOCK_SOURCE_LOGP4.702200-
DOCK_SOURCE_MW429.501000-
DOCK_SOURCE_MW429.501000-
DOCK_SOURCE_MW429.501000-
DOCK_SOURCE_MW429.501000-
DOCK_SOURCE_MW429.501000-
DOCK_SOURCE_MW429.501000-
DOCK_SOURCE_MW429.501000-
DOCK_SOURCE_NAMEZ44847963-
DOCK_SOURCE_NAMEZ44847963-
DOCK_SOURCE_NAMEZ44847963-
DOCK_SOURCE_NAMEZ44847963-
DOCK_SOURCE_NAMEZ44847963-
DOCK_SOURCE_NAMEZ44847963-
DOCK_SOURCE_NAMEZ44847963-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA94.810000-
DOCK_SOURCE_TPSA94.810000-
DOCK_SOURCE_TPSA94.810000-
DOCK_SOURCE_TPSA94.810000-
DOCK_SOURCE_TPSA94.810000-
DOCK_SOURCE_TPSA94.810000-
DOCK_SOURCE_TPSA94.810000-
DOCK_STRAIN_DELTA15.422835-
DOCK_STRAIN_DELTA14.443507-
DOCK_STRAIN_DELTA25.132043-
DOCK_STRAIN_DELTA26.165304-
DOCK_STRAIN_DELTA26.460757-
DOCK_STRAIN_DELTA16.635587-
DOCK_STRAIN_DELTA23.707664-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS429.11471246800005Da
FORMULAC24H19N3O3S-
HBA6-
HBD3-
LOGP4.702200000000004-
MOL_WEIGHT429.5010000000001g/mol
QED_SCORE0.17869767156835584-
ROTATABLE_BONDS6-
TPSA94.81000000000002A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T04 T04 dockmulti_91311c650f2e_T04 8
native pose available
 3.6497453693948523 -13.5949 11 0.58 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 8
native pose available
 3.973675104281029 -25.7173 15 0.79 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 8
native pose available
 4.668869730821097 -19.0541 9 0.69 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 6
native pose available
 5.120348751279889 -19.4718 11 0.52 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 8
native pose available
 6.040718742398015 -15.6191 8 1.00 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 6.512835649078139 -19.9428 12 0.67 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 8
native pose available
 6.567957822646802 -16.2586 7 0.47 - Best pose
T04 — T04 8 poses · report dockmulti_91311c650f2e_T04
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
1259 3.6497453693948523 -0.530826 -13.5949 1 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 15.4 Open pose
1261 7.8530312487336715 -0.785418 -25.9705 2 13 10 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 34.0 Open pose
1264 8.37025550709463 -0.728596 -15.0404 6 12 11 0.58 0.33 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 37.1 Open pose
1258 8.38551577917271 -0.635064 -14.0828 3 13 12 0.63 0.33 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 29.6 Open pose
1262 9.77871278558418 -0.701137 -21.4153 4 15 12 0.63 0.50 0.40 0.60 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 36.8 Open pose
1263 10.744889026048872 -0.892234 -23.397 9 15 10 0.53 0.33 0.20 0.40 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 27.3 Open pose
1260 11.051206583020377 -0.600583 -10.3961 9 13 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 38.9 Open pose
1257 14.71164888246367 -0.704693 -14.531 10 16 12 0.63 0.50 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 6 protein clashes; high strain Δ 29.5 Open pose
T07 — T07 8 poses · report dockmulti_91311c650f2e_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
1490 3.973675104281029 -0.859579 -25.7173 3 15 15 0.79 0.00 0.00 0.20 - no geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 14.4 Open pose
1488 4.462251402768458 -0.900121 -25.5715 3 17 15 0.79 0.00 0.00 0.20 - no geometry warning; 16 clashes; 6 protein contact clashes; moderate strain Δ 18.4 Open pose
1494 4.823751406916526 -0.897173 -26.6696 3 16 14 0.74 0.00 0.00 0.20 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 21.0 Open pose
1492 5.173410198340179 -0.881342 -30.6169 2 16 14 0.74 0.00 0.00 0.20 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 32.2 Open pose
1489 6.595113784166348 -1.02957 -29.4148 4 17 15 0.79 0.33 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 19.9 Open pose
1491 7.58307822139469 -0.963186 -25.1335 6 17 13 0.68 0.83 0.80 0.80 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 25.8 Open pose
1493 7.905627625297495 -1.09943 -35.0127 9 16 13 0.68 0.83 0.80 0.80 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.3 Open pose
1495 13.950851576382302 -0.993831 -28.3118 5 22 16 0.84 0.17 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 38.3 Open pose
T18 — T18 8 poses · report dockmulti_91311c650f2e_T18
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
2069 4.668869730821097 -0.676537 -19.0541 2 14 9 0.69 - - - - no geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 16.6 Open pose
2063 5.494046800330639 -0.70665 -17.9614 3 17 8 0.62 - - - - no geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 19.9 Open pose
2064 5.5227021558999105 -0.713014 -21.158 3 13 9 0.69 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; moderate strain Δ 19.4 Open pose
2067 5.856314367990815 -0.664373 -24.1905 3 15 10 0.77 - - - - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 24.6 Open pose
2065 5.335903990429511 -0.640522 -17.7041 1 12 7 0.54 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 14.2 Open pose
2070 6.421228727958864 -0.646572 -13.7186 4 14 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 23.0 Open pose
2068 6.549572074874895 -0.685123 -27.2944 4 13 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 25.9 Open pose
2066 9.073828626459404 -0.707236 -20.7389 6 15 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 22.3 Open pose
T09 — T09 6 poses · report dockmulti_91311c650f2e_T09
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
1854 5.120348751279889 -0.745874 -19.4718 7 15 11 0.52 0.14 0.17 0.17 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 25.1 Open pose
1855 6.361201257002141 -0.802277 -21.0517 6 17 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 14.8 Open pose
1859 6.690910192706849 -0.919152 -22.5547 4 18 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 23.8 Open pose
1857 7.458068134327386 -0.877162 -25.5239 4 14 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.7 Open pose
1856 10.085351776091334 -0.847612 -25.5523 7 15 9 0.43 0.14 0.17 0.17 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 13.2 Open pose
1858 10.37472393762559 -0.705281 -19.2238 6 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 24.6 Open pose
T20 — T20 8 poses · report dockmulti_91311c650f2e_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
2159 6.040718742398015 -0.547162 -15.6191 4 13 8 1.00 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 23.7 Open pose
2164 6.041572309855619 -0.58151 -23.3042 6 11 8 1.00 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 30.6 Open pose
2160 6.730081020555924 -0.824135 -23.5686 7 9 4 0.50 0.50 1.00 1.00 - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 26.5 Open pose
2165 7.164056298765203 -0.529178 -17.4568 3 13 5 0.62 0.50 1.00 1.00 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 33.4 Open pose
2161 7.17223281675543 -0.569434 -16.9176 5 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 14 clashes; 14 protein contact clashes; high strain Δ 22.8 Open pose
2163 6.5997178669874135 -0.527382 -19.9552 2 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 32.4 Open pose
2162 6.970925186046526 -0.711588 -19.6991 7 14 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 23.0 Open pose
2166 7.784480397484815 -0.757901 -21.5771 6 11 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 24.9 Open pose
T11 — T11 8 poses · report dockmulti_91311c650f2e_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
1653 6.512835649078139 -0.775606 -19.9428 4 16 12 0.67 0.20 0.20 0.25 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 26.2 Open pose
1651 6.513799869194488 -0.783516 -24.2517 4 15 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 12.2 Open pose
1658 7.431725546759866 -0.875743 -24.5588 4 16 15 0.83 0.40 0.40 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.4 Open pose
1652 8.863984281204237 -0.997616 -30.3793 6 15 14 0.78 0.60 0.60 0.50 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 16.7 Open pose
1657 9.163318181122168 -0.72054 -18.7699 1 19 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 23.9 Open pose
1656 9.183858304432263 -0.848506 -30.3857 9 17 11 0.61 0.40 0.40 0.50 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 29.5 Open pose
1655 9.474323180269442 -0.769357 -26.1833 5 18 14 0.78 0.60 0.60 0.75 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 45.2 Open pose
1654 10.469333040089493 -0.932332 -24.5506 6 20 12 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 25.0 Open pose
T14 — T14 8 poses · report dockmulti_91311c650f2e_T14
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
1973 6.567957822646802 -0.641823 -16.2586 4 14 7 0.47 0.17 0.20 0.20 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 26.5 Open pose
1980 7.479763324274574 -0.649752 -14.4098 7 16 10 0.67 0.00 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 21.1 Open pose
1975 7.577884274875608 -0.654721 -19.76 4 16 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 22.8 Open pose
1977 8.658869952225302 -0.586422 -19.2173 7 13 8 0.53 0.00 0.00 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 41.4 Open pose
1979 9.030285144414126 -0.746749 -19.9469 4 17 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 26.8 Open pose
1976 10.702892102883332 -0.605448 -17.729 1 19 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 21.7 Open pose
1974 11.784774006585344 -0.767574 -22.0757 6 18 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 28.0 Open pose
1978 12.799248303308774 -0.711428 -24.9211 8 16 11 0.73 0.33 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 40.5 Open pose

Heterocycles & Functional Groups

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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

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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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⚗ AI Structural Analysis

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