FAIRMol

OHD_MAC_29

ID 318

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (45)
2D structure

SMILES: Oc1cc(/C=N/Nc2ncnc3c(Nc4ccc(F)c(Cl)c4)ncnc23)cc(O)c1O

Formula: C19H13ClFN7O3 | MW: 441.8100000000001

LogP: 3.5187000000000017 | TPSA: 148.67

HBA/HBD: 10/5 | RotB: 5

InChIKey: SMBVRFISWAGJQE-GOTRBWPWSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Secondary amine Clear highlight

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 Chlorine Fluorine Imine

Ring system

Benzene ×2 Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.837093-
DOCK_BASE_INTER_RANK-0.682543-
DOCK_BASE_INTER_RANK-0.692988-
DOCK_BASE_INTER_RANK-0.775390-
DOCK_BASE_INTER_RANK-0.685976-
DOCK_BASE_INTER_RANK-0.619505-
DOCK_BASE_INTER_RANK-0.858195-
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_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.671014-
DOCK_FINAL_RANK4.546058-
DOCK_FINAL_RANK6.827583-
DOCK_FINAL_RANK6.999600-
DOCK_FINAL_RANK6.196217-
DOCK_FINAL_RANK5.030268-
DOCK_FINAL_RANK5.475804-
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:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1011-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER761-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR4551-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:TYR461-
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_INTRA_OUTLIER_SIDEhigh-
DOCK_MAX_CLASH_OVERLAP0.676940-
DOCK_MAX_CLASH_OVERLAP0.679374-
DOCK_MAX_CLASH_OVERLAP0.679447-
DOCK_MAX_CLASH_OVERLAP0.679490-
DOCK_MAX_CLASH_OVERLAP0.677437-
DOCK_MAX_CLASH_OVERLAP0.676788-
DOCK_MAX_CLASH_OVERLAP0.676836-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_PRE_RANK5.082180-
DOCK_PRE_RANK4.198189-
DOCK_PRE_RANK5.587062-
DOCK_PRE_RANK5.089667-
DOCK_PRE_RANK4.317415-
DOCK_PRE_RANK3.275888-
DOCK_PRE_RANK4.499167-
DOCK_PRIMARY_POSE_ID2326-
DOCK_PRIMARY_POSE_ID16527-
DOCK_PRIMARY_POSE_ID21761-
DOCK_PRIMARY_POSE_ID33889-
DOCK_PRIMARY_POSE_ID37808-
DOCK_PRIMARY_POSE_ID48706-
DOCK_PRIMARY_POSE_ID51401-
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_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
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:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ALA90;B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR408;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ARG74;A:ASN208;A:GLU82;A:GLY85;A:LEU73;A:LYS211;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER76;A:TRP81;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;A:GLU467;A:LEU399;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397;A:TYR455-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:ILE101;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
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-23.591600-
DOCK_SCORE-19.433800-
DOCK_SCORE-15.238200-
DOCK_SCORE-7.962080-
DOCK_SCORE-15.395800-
DOCK_SCORE-12.981900-
DOCK_SCORE-24.771900-
DOCK_SCORE_INTER-25.949900-
DOCK_SCORE_INTER-21.158800-
DOCK_SCORE_INTER-21.482600-
DOCK_SCORE_INTER-24.037100-
DOCK_SCORE_INTER-21.265300-
DOCK_SCORE_INTER-19.204600-
DOCK_SCORE_INTER-26.604000-
DOCK_SCORE_INTER_KCAL-6.198030-
DOCK_SCORE_INTER_KCAL-5.053695-
DOCK_SCORE_INTER_KCAL-5.131033-
DOCK_SCORE_INTER_KCAL-5.741165-
DOCK_SCORE_INTER_KCAL-5.079132-
DOCK_SCORE_INTER_KCAL-4.586942-
DOCK_SCORE_INTER_KCAL-6.354259-
DOCK_SCORE_INTER_NORM-0.837093-
DOCK_SCORE_INTER_NORM-0.682543-
DOCK_SCORE_INTER_NORM-0.692988-
DOCK_SCORE_INTER_NORM-0.775390-
DOCK_SCORE_INTER_NORM-0.685976-
DOCK_SCORE_INTER_NORM-0.619505-
DOCK_SCORE_INTER_NORM-0.858195-
DOCK_SCORE_INTRA2.358330-
DOCK_SCORE_INTRA1.724990-
DOCK_SCORE_INTRA6.244470-
DOCK_SCORE_INTRA16.073800-
DOCK_SCORE_INTRA5.869450-
DOCK_SCORE_INTRA6.222790-
DOCK_SCORE_INTRA1.832170-
DOCK_SCORE_INTRA_KCAL0.563278-
DOCK_SCORE_INTRA_KCAL0.412007-
DOCK_SCORE_INTRA_KCAL1.491467-
DOCK_SCORE_INTRA_KCAL3.839163-
DOCK_SCORE_INTRA_KCAL1.401895-
DOCK_SCORE_INTRA_KCAL1.486289-
DOCK_SCORE_INTRA_KCAL0.437606-
DOCK_SCORE_INTRA_NORM0.076075-
DOCK_SCORE_INTRA_NORM0.055645-
DOCK_SCORE_INTRA_NORM0.201435-
DOCK_SCORE_INTRA_NORM0.518509-
DOCK_SCORE_INTRA_NORM0.189337-
DOCK_SCORE_INTRA_NORM0.200735-
DOCK_SCORE_INTRA_NORM0.059102-
DOCK_SCORE_KCAL-5.634759-
DOCK_SCORE_KCAL-4.641685-
DOCK_SCORE_KCAL-3.639583-
DOCK_SCORE_KCAL-1.901711-
DOCK_SCORE_KCAL-3.677225-
DOCK_SCORE_KCAL-3.100675-
DOCK_SCORE_KCAL-5.916669-
DOCK_SCORE_NORM-0.761018-
DOCK_SCORE_NORM-0.626898-
DOCK_SCORE_NORM-0.491553-
DOCK_SCORE_NORM-0.256841-
DOCK_SCORE_NORM-0.496639-
DOCK_SCORE_NORM-0.418770-
DOCK_SCORE_NORM-0.799093-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.001225-
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_NORM0.000040-
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_T02_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_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC19H13ClFN7O3-
DOCK_SOURCE_FORMULAC19H13ClFN7O3-
DOCK_SOURCE_FORMULAC19H13ClFN7O3-
DOCK_SOURCE_FORMULAC19H13ClFN7O3-
DOCK_SOURCE_FORMULAC19H13ClFN7O3-
DOCK_SOURCE_FORMULAC19H13ClFN7O3-
DOCK_SOURCE_FORMULAC19H13ClFN7O3-
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_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_LOGP3.518700-
DOCK_SOURCE_LOGP3.518700-
DOCK_SOURCE_LOGP3.518700-
DOCK_SOURCE_LOGP3.518700-
DOCK_SOURCE_LOGP3.518700-
DOCK_SOURCE_LOGP3.518700-
DOCK_SOURCE_LOGP3.518700-
DOCK_SOURCE_MW441.810000-
DOCK_SOURCE_MW441.810000-
DOCK_SOURCE_MW441.810000-
DOCK_SOURCE_MW441.810000-
DOCK_SOURCE_MW441.810000-
DOCK_SOURCE_MW441.810000-
DOCK_SOURCE_MW441.810000-
DOCK_SOURCE_NAMEOHD_MAC_29-
DOCK_SOURCE_NAMEOHD_MAC_29-
DOCK_SOURCE_NAMEOHD_MAC_29-
DOCK_SOURCE_NAMEOHD_MAC_29-
DOCK_SOURCE_NAMEOHD_MAC_29-
DOCK_SOURCE_NAMEOHD_MAC_29-
DOCK_SOURCE_NAMEOHD_MAC_29-
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_DELTA21.813889-
DOCK_STRAIN_DELTA17.797822-
DOCK_STRAIN_DELTA32.675347-
DOCK_STRAIN_DELTA43.832207-
DOCK_STRAIN_DELTA43.313377-
DOCK_STRAIN_DELTA41.239666-
DOCK_STRAIN_DELTA28.277278-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS441.075243176Da
FORMULAC19H13ClFN7O3-
HBA10-
HBD5-
LOGP3.5187000000000017-
MOL_WEIGHT441.8100000000001g/mol
QED_SCORE0.177958790481718-
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
T09 T09 dockmulti_91311c650f2e_T09 6
native pose available
 4.546058110704963 -19.4338 10 0.48 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 7
native pose available
 5.0302684532171655 -12.9819 8 1.00 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 7
native pose available
 5.475804037743344 -24.7719 14 1.00 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 6
native pose available
 5.6710136988268705 -23.5916 17 0.81 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 6
native pose available
 6.19621727791003 -15.3958 8 0.67 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 6
native pose available
 6.827582501130651 -15.2382 15 0.83 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 7
native pose available
 6.999599781856376 -7.96208 8 0.62 - Best 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
1330 4.546058110704963 -0.682543 -19.4338 5 13 10 0.48 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 17.8 Open pose
1327 6.6430406123836665 -0.797734 -21.7004 8 12 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 21.0 Open pose
1331 9.603273683073732 -0.722889 -17.7606 2 16 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 30.0 Open pose
1329 9.635185988445942 -0.679494 -18.2678 3 14 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 21.6 Open pose
1328 9.835511068906836 -0.834962 -24.8622 2 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 33.5 Open pose
1332 11.485274268108578 -0.718357 -21.0061 4 16 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 32.7 Open 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
1741 5.0302684532171655 -0.619505 -12.9819 8 11 8 1.00 1.00 1.00 1.00 - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 41.2 Open pose
1742 6.910888041166388 -0.550281 -17.6747 5 8 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 26.8 Open pose
1736 8.671544433816521 -0.56961 -11.0699 4 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 36.0 Open pose
1738 9.101550293371464 -0.650131 -13.8895 5 12 6 0.75 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 38.8 Open pose
1737 9.351090448136365 -0.599841 -18.1504 5 10 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 38.8 Open pose
1739 9.682394931482348 -0.669263 -11.7161 9 13 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 30.4 Open pose
1740 11.870785412133662 -0.631942 -7.04487 6 12 7 0.88 0.50 1.00 1.00 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high normalized intra; high strain Δ 35.1 Open pose
T21 — T21 7 poses · report dockmulti_91311c650f2e_T21
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
1545 5.475804037743344 -0.858195 -24.7719 14 18 14 1.00 0.58 0.78 0.88 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 28.3 Open pose
1546 6.697741487230212 -0.834481 -23.3614 13 17 12 0.86 0.33 0.44 0.62 - no geometry warning; 15 clashes; 12 protein contact clashes; high strain Δ 24.3 Open pose
1541 7.131558554810589 -0.897298 -26.7563 14 16 11 0.79 0.33 0.44 0.62 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.3 Open pose
1540 8.41357608229529 -0.967822 -24.7863 11 17 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 22.9 Open pose
1543 9.159745760417726 -0.64245 -17.8971 9 16 12 0.86 0.42 0.56 0.62 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 17.9 Open pose
1544 10.218314395021608 -0.782423 -17.0719 12 16 13 0.93 0.50 0.67 0.75 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 26.2 Open pose
1542 10.756769877726809 -0.791096 -19.3139 7 19 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 34.5 Open pose
T02 — T02 6 poses · report dockmulti_91311c650f2e_T02
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
2326 5.6710136988268705 -0.837093 -23.5916 3 19 17 0.81 0.20 0.20 0.20 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 21.8 Open pose
2322 7.664844219982595 -0.846024 -22.8803 3 19 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 31.5 Open pose
2325 9.322315202086385 -0.821256 -21.068 8 17 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 38.5 Open pose
2321 9.907520125435832 -0.812969 -21.0151 4 17 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 30.5 Open pose
2324 11.853554270904706 -0.790214 -22.1965 7 16 12 0.57 0.20 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 22.7 Open pose
2323 13.088444182088494 -0.860425 -24.5319 7 15 11 0.52 0.40 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 24.5 Open pose
T16 — T16 6 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
3167 6.19621727791003 -0.685976 -15.3958 5 15 8 0.67 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 43.3 Open pose
3170 9.877092801013724 -0.725829 -19.2194 3 15 10 0.83 - - - - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 32.8 Open pose
3171 10.66781111009974 -0.748078 -18.0424 3 14 9 0.75 - - - - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 33.9 Open pose
3168 10.736235746017124 -0.720072 -16.5116 4 16 10 0.83 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 25.5 Open pose
3169 11.730549864478318 -0.648128 -16.6582 3 13 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 21.5 Open pose
3166 15.21166044456033 -0.69508 -13.6999 5 16 9 0.75 - - - - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 41.0 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
1245 6.827582501130651 -0.692988 -15.2382 4 15 15 0.83 0.20 0.20 0.25 - no geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 32.7 Open pose
1247 7.034381922465668 -0.672305 -15.8863 4 15 15 0.83 0.20 0.20 0.25 - no geometry warning; 13 clashes; 13 protein contact clashes; high strain Δ 28.6 Open pose
1246 9.069527775765122 -0.759956 -18.439 7 16 12 0.67 0.60 0.80 0.75 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 47.2 Open pose
1248 9.891748345386636 -0.698754 -15.9964 9 14 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.5 Open pose
1250 12.163945104063858 -0.753395 -19.1039 8 13 12 0.67 0.60 0.60 0.75 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 41.4 Open pose
1249 13.648523736516637 -0.779319 -19.2191 9 20 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 37.3 Open pose
T15 — T15 7 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
3047 6.999599781856376 -0.77539 -7.96208 12 14 8 0.62 - - - - no geometry warning; 13 clashes; 10 protein contact clashes; high normalized intra; high strain Δ 43.8 Open pose
3049 6.998896873546217 -0.646882 -18.9762 2 17 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 25.6 Open pose
3048 10.193644438759188 -0.810269 -11.9926 11 14 7 0.54 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high normalized intra; high strain Δ 37.0 Open pose
3046 10.459690023251724 -0.829698 -21.2887 8 18 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 58.7 Open pose
3050 10.466104860819398 -0.683717 -19.2157 8 16 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 35.1 Open pose
3045 10.697785973745848 -0.722622 -20.0299 7 17 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 19.7 Open pose
3044 13.201291003737827 -0.80219 -16.6917 11 16 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 27.6 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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