FAIRMol

OHD_MAC_74

ID 1703

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (47)
2D structure

SMILES: Oc1cc(/C=N/Nc2ncnc3c(Nc4ccc(F)cc4)ncnc23)cc(O)c1O

Formula: C19H14FN7O3 | MW: 407.3650000000001

LogP: 2.8653000000000004 | TPSA: 148.67

HBA/HBD: 10/5 | RotB: 5

InChIKey: KDMGEBCHTSUNNP-JRXWSOMVSA-N

Recognized patterns

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

Bio motif

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

Functional group

Secondary amine Phenol ×3 Fluorine Imine

Ring system

Benzene ×2 Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.095190-
DOCK_BASE_INTER_RANK-0.861256-
DOCK_BASE_INTER_RANK-0.656904-
DOCK_BASE_INTER_RANK-0.687521-
DOCK_BASE_INTER_RANK-0.647031-
DOCK_BASE_INTER_RANK-0.646640-
DOCK_BASE_INTER_RANK-0.569137-
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_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.574881-
DOCK_FINAL_RANK7.520192-
DOCK_FINAL_RANK6.072619-
DOCK_FINAL_RANK5.804593-
DOCK_FINAL_RANK5.807199-
DOCK_FINAL_RANK5.307691-
DOCK_FINAL_RANK5.206214-
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:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG521-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2241-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER761-
DOCK_IFP::B:SER861-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR541-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_OVERLAP0.677466-
DOCK_MAX_CLASH_OVERLAP0.679458-
DOCK_MAX_CLASH_OVERLAP0.679587-
DOCK_MAX_CLASH_OVERLAP0.679629-
DOCK_MAX_CLASH_OVERLAP0.679698-
DOCK_MAX_CLASH_OVERLAP0.677426-
DOCK_MAX_CLASH_OVERLAP0.679477-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_PRE_RANK4.467654-
DOCK_PRE_RANK5.524459-
DOCK_PRE_RANK5.419054-
DOCK_PRE_RANK5.389986-
DOCK_PRE_RANK5.467111-
DOCK_PRE_RANK3.781552-
DOCK_PRE_RANK4.391858-
DOCK_PRIMARY_POSE_ID14036-
DOCK_PRIMARY_POSE_ID16613-
DOCK_PRIMARY_POSE_ID21808-
DOCK_PRIMARY_POSE_ID33991-
DOCK_PRIMARY_POSE_ID37918-
DOCK_PRIMARY_POSE_ID43827-
DOCK_PRIMARY_POSE_ID48740-
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_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:GLU43;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:SER44;B:SER86;B:THR54;B:THR83;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG52;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE224;A:PHE74;A:PRO223;A:SER218;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:SER76;B:SER86;B:TRP81;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-30.720400-
DOCK_SCORE-16.588900-
DOCK_SCORE-14.857000-
DOCK_SCORE-18.766000-
DOCK_SCORE-17.463700-
DOCK_SCORE-16.612500-
DOCK_SCORE-10.417100-
DOCK_SCORE_INTER-32.855700-
DOCK_SCORE_INTER-25.837700-
DOCK_SCORE_INTER-19.707100-
DOCK_SCORE_INTER-20.625600-
DOCK_SCORE_INTER-19.410900-
DOCK_SCORE_INTER-19.399200-
DOCK_SCORE_INTER-17.074100-
DOCK_SCORE_INTER_KCAL-7.847453-
DOCK_SCORE_INTER_KCAL-6.171231-
DOCK_SCORE_INTER_KCAL-4.706962-
DOCK_SCORE_INTER_KCAL-4.926342-
DOCK_SCORE_INTER_KCAL-4.636216-
DOCK_SCORE_INTER_KCAL-4.633421-
DOCK_SCORE_INTER_KCAL-4.078080-
DOCK_SCORE_INTER_NORM-1.095190-
DOCK_SCORE_INTER_NORM-0.861256-
DOCK_SCORE_INTER_NORM-0.656904-
DOCK_SCORE_INTER_NORM-0.687521-
DOCK_SCORE_INTER_NORM-0.647031-
DOCK_SCORE_INTER_NORM-0.646640-
DOCK_SCORE_INTER_NORM-0.569137-
DOCK_SCORE_INTRA2.135360-
DOCK_SCORE_INTRA9.248780-
DOCK_SCORE_INTRA4.850110-
DOCK_SCORE_INTRA1.859650-
DOCK_SCORE_INTRA1.947200-
DOCK_SCORE_INTRA2.786710-
DOCK_SCORE_INTRA6.657010-
DOCK_SCORE_INTRA_KCAL0.510022-
DOCK_SCORE_INTRA_KCAL2.209034-
DOCK_SCORE_INTRA_KCAL1.158429-
DOCK_SCORE_INTRA_KCAL0.444170-
DOCK_SCORE_INTRA_KCAL0.465081-
DOCK_SCORE_INTRA_KCAL0.665595-
DOCK_SCORE_INTRA_KCAL1.590000-
DOCK_SCORE_INTRA_NORM0.071179-
DOCK_SCORE_INTRA_NORM0.308293-
DOCK_SCORE_INTRA_NORM0.161670-
DOCK_SCORE_INTRA_NORM0.061988-
DOCK_SCORE_INTRA_NORM0.064907-
DOCK_SCORE_INTRA_NORM0.092890-
DOCK_SCORE_INTRA_NORM0.221900-
DOCK_SCORE_KCAL-7.337445-
DOCK_SCORE_KCAL-3.962192-
DOCK_SCORE_KCAL-3.548535-
DOCK_SCORE_KCAL-4.482184-
DOCK_SCORE_KCAL-4.171135-
DOCK_SCORE_KCAL-3.967829-
DOCK_SCORE_KCAL-2.488083-
DOCK_SCORE_NORM-1.024010-
DOCK_SCORE_NORM-0.552963-
DOCK_SCORE_NORM-0.495233-
DOCK_SCORE_NORM-0.625533-
DOCK_SCORE_NORM-0.582125-
DOCK_SCORE_NORM-0.553750-
DOCK_SCORE_NORM-0.347237-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC19H14FN7O3-
DOCK_SOURCE_FORMULAC19H14FN7O3-
DOCK_SOURCE_FORMULAC19H14FN7O3-
DOCK_SOURCE_FORMULAC19H14FN7O3-
DOCK_SOURCE_FORMULAC19H14FN7O3-
DOCK_SOURCE_FORMULAC19H14FN7O3-
DOCK_SOURCE_FORMULAC19H14FN7O3-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP2.865300-
DOCK_SOURCE_LOGP2.865300-
DOCK_SOURCE_LOGP2.865300-
DOCK_SOURCE_LOGP2.865300-
DOCK_SOURCE_LOGP2.865300-
DOCK_SOURCE_LOGP2.865300-
DOCK_SOURCE_LOGP2.865300-
DOCK_SOURCE_MW407.365000-
DOCK_SOURCE_MW407.365000-
DOCK_SOURCE_MW407.365000-
DOCK_SOURCE_MW407.365000-
DOCK_SOURCE_MW407.365000-
DOCK_SOURCE_MW407.365000-
DOCK_SOURCE_MW407.365000-
DOCK_SOURCE_NAMEOHD_MAC_74-
DOCK_SOURCE_NAMEOHD_MAC_74-
DOCK_SOURCE_NAMEOHD_MAC_74-
DOCK_SOURCE_NAMEOHD_MAC_74-
DOCK_SOURCE_NAMEOHD_MAC_74-
DOCK_SOURCE_NAMEOHD_MAC_74-
DOCK_SOURCE_NAMEOHD_MAC_74-
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_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_STRAIN_DELTA30.453788-
DOCK_STRAIN_DELTA45.262225-
DOCK_STRAIN_DELTA22.892746-
DOCK_STRAIN_DELTA18.910104-
DOCK_STRAIN_DELTA17.668127-
DOCK_STRAIN_DELTA37.435649-
DOCK_STRAIN_DELTA25.572591-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS407.114215528Da
FORMULAC19H14FN7O3-
HBA10-
HBD5-
LOGP2.8653000000000004-
MOL_WEIGHT407.3650000000001g/mol
QED_SCORE0.19117739204648213-
ROTATABLE_BONDS5-
TPSA148.67A^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
T20 T20 dockmulti_91311c650f2e_T20 7
native pose available
 5.206213798195639 -10.4171 8 1.00 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 6
native pose available
 5.307691197251932 -16.6125 9 0.69 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 6
native pose available
 5.574880790406462 -30.7204 11 0.58 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 5.804592544161588 -18.766 10 0.77 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 8
native pose available
 5.807198653040353 -17.4637 7 0.58 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 6
native pose available
 6.0726185637222345 -14.857 13 0.72 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 6
native pose available
 7.520192294663652 -16.5889 12 0.57 - Best pose
T20 — T20 7 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
1775 5.206213798195639 -0.569137 -10.4171 5 11 8 1.00 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 25.6 Open pose
1779 7.406178432920676 -0.481026 -9.43225 7 10 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 25.1 Open pose
1776 8.034781710109126 -0.618503 -14.56 5 11 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 57.3 Open pose
1781 8.089170249104003 -0.52066 -13.085 10 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 23.7 Open pose
1778 8.111078555347587 -0.66171 -19.1835 9 9 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 23.0 Open pose
1780 8.461875034603791 -0.584384 -18.7487 6 15 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 27.2 Open pose
1777 9.490833239807811 -0.592106 -11.0389 8 12 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 25.6 Open pose
T18 — T18 6 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
1740 5.307691197251932 -0.64664 -16.6125 8 14 9 0.69 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 37.4 Open pose
1737 5.588900462013154 -0.572351 -8.57734 5 13 8 0.62 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 35.4 Open pose
1739 5.881416049253384 -0.626567 -18.556 7 13 8 0.62 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 36.6 Open pose
1736 6.646519658280501 -0.797361 -21.3187 8 13 10 0.77 - - - - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 36.3 Open pose
1738 8.641402149924378 -0.65553 -14.4326 11 13 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 26.1 Open pose
1735 9.033914668218241 -0.650261 -12.9351 9 16 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 25.1 Open pose
T08 — T08 6 poses · report dockmulti_91311c650f2e_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
1183 5.574880790406462 -1.09519 -30.7204 7 13 11 0.58 0.33 0.60 0.60 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 30.5 Open pose
1181 5.916327844696929 -0.95404 -24.8911 6 16 12 0.63 0.33 0.40 0.40 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 23.0 Open pose
1184 6.808006712247863 -1.01531 -28.2169 10 15 10 0.53 0.50 0.40 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 27.1 Open pose
1179 7.485100798169473 -0.980776 -22.8635 7 13 10 0.53 0.33 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 39.4 Open pose
1180 10.242794171317406 -1.0286 -29.0579 8 16 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 51.5 Open pose
1182 12.014601952732153 -0.979457 -24.3168 13 20 14 0.74 0.67 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 30.2 Open pose
T15 — T15 8 poses · report dockmulti_91311c650f2e_T15
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
3149 5.804592544161588 -0.687521 -18.766 7 19 10 0.77 - - - - no geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 18.9 Open pose
3150 6.996921885811275 -0.763961 -21.4635 6 11 7 0.54 - - - - no geometry warning; 12 clashes; 13 protein contact clashes; high strain Δ 33.0 Open pose
3151 7.549306682482059 -0.723516 -17.0489 3 14 9 0.69 - - - - no geometry warning; 13 clashes; 12 protein contact clashes; high strain Δ 41.6 Open pose
3146 8.200968647410825 -0.736156 -18.0428 9 17 12 0.92 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 22.0 Open pose
3145 8.631945720409053 -0.827279 -24.2484 3 17 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 40.6 Open pose
3144 9.231547534341564 -0.721393 -16.2247 9 14 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.7 Open pose
3147 9.363333081730113 -0.97949 -22.319 9 17 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 48.2 Open pose
3148 10.660765633411732 -0.870793 -17.8719 11 15 7 0.54 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 40.8 Open pose
T16 — T16 8 poses · report dockmulti_91311c650f2e_T16
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
3277 5.807198653040353 -0.647031 -17.4637 6 11 7 0.58 - - - - no geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 17.7 Open pose
3280 6.150003806450116 -0.682968 -13.4828 8 15 6 0.50 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 30.6 Open pose
3275 9.54528406750826 -0.684576 -16.4352 5 13 5 0.42 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 23.6 Open pose
3282 9.7007558666861 -0.830068 -17.489 5 17 10 0.83 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 41.2 Open pose
3279 9.890141497228438 -0.767361 -17.6993 3 13 9 0.75 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 42.4 Open pose
3278 10.519607722464785 -0.770804 -18.2331 5 16 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 32.5 Open pose
3276 12.509352123122184 -0.784352 -22.853 2 15 10 0.83 - - - - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 45.9 Open pose
3281 14.013056430005784 -0.707382 -19.0655 2 15 10 0.83 - - - - yes excluded; geometry warning; 13 clashes; 6 protein clashes; high strain Δ 29.1 Open pose
T11 — T11 6 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
1292 6.0726185637222345 -0.656904 -14.857 6 17 13 0.72 0.60 0.60 0.75 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 22.9 Open pose
1291 6.484008254702521 -0.55963 -14.5914 2 15 15 0.83 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 18.2 Open pose
1293 8.122434962369168 -0.869268 -22.1003 7 20 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 30.3 Open pose
1290 8.370334834290299 -0.77004 -20.1313 7 21 14 0.78 1.00 1.00 1.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 40.1 Open pose
1294 12.443428560683 -0.70343 -18.3909 8 13 12 0.67 0.60 0.60 0.75 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 39.2 Open pose
1289 14.24898242290118 -0.703563 -17.9713 7 21 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 13 clashes; 5 protein clashes; moderate strain Δ 18.1 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
1416 7.520192294663652 -0.861256 -16.5889 8 16 12 0.57 0.00 0.00 0.00 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 45.3 Open pose
1417 7.928655178839425 -0.903246 -24.1784 8 16 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 43.8 Open pose
1420 8.852325542135791 -0.826838 -25.6359 5 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 39.1 Open pose
1418 9.985570704963996 -0.914722 -19.2993 3 13 8 0.38 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 33.2 Open pose
1419 11.24062392665763 -0.769734 -16.3028 4 14 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 28.2 Open pose
1421 12.552229956178776 -0.857929 -22.7313 4 14 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 4 protein clashes; high strain Δ 36.3 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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