FAIRMol

Z44852102

ID 1396

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

SMILES: CN(CCO)c1ccc(/C=N\Nc2nncc3ccccc23)cc1

Formula: C18H19N5O | MW: 321.38400000000007

LogP: 2.5043000000000006 | TPSA: 73.64

HBA/HBD: 6/2 | RotB: 6

InChIKey: DPJKZIBPOLGENY-UNOMPAQXSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern P-gp efflux flag Clear highlight

Bio motif

H-bond acceptor N ×4 H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base P-gp efflux flag

Functional group

Alcohol Tertiary amine Imine

Ring system

Benzene ×2 Pyridazine Cinnoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.158320-
DOCK_BASE_INTER_RANK-1.066490-
DOCK_BASE_INTER_RANK-1.343360-
DOCK_BASE_INTER_RANK-1.106320-
DOCK_BASE_INTER_RANK-1.220490-
DOCK_BASE_INTER_RANK-1.078590-
DOCK_BASE_INTER_RANK-1.249660-
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_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.331019-
DOCK_FINAL_RANK1.928004-
DOCK_FINAL_RANK1.667712-
DOCK_FINAL_RANK1.728835-
DOCK_FINAL_RANK4.274050-
DOCK_FINAL_RANK4.701554-
DOCK_FINAL_RANK2.688300-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1581-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
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:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
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_OVERLAP0.695122-
DOCK_MAX_CLASH_OVERLAP0.624465-
DOCK_MAX_CLASH_OVERLAP0.695142-
DOCK_MAX_CLASH_OVERLAP0.624509-
DOCK_MAX_CLASH_OVERLAP0.662261-
DOCK_MAX_CLASH_OVERLAP0.662366-
DOCK_MAX_CLASH_OVERLAP0.662293-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.297598-
DOCK_PRE_RANK1.900690-
DOCK_PRE_RANK1.619522-
DOCK_PRE_RANK1.688071-
DOCK_PRE_RANK4.245292-
DOCK_PRE_RANK4.663867-
DOCK_PRE_RANK2.659678-
DOCK_PRIMARY_POSE_ID1897-
DOCK_PRIMARY_POSE_ID3904-
DOCK_PRIMARY_POSE_ID4568-
DOCK_PRIMARY_POSE_ID5942-
DOCK_PRIMARY_POSE_ID8653-
DOCK_PRIMARY_POSE_ID14099-
DOCK_PRIMARY_POSE_ID14770-
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_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO50;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP158;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDC(=NNc1nncc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDC(=NN=c1[nH]ncc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1nncc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDC(=NN=c1[nH]ncc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1nncc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1nncc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1nncc2ccccc12)c1ccccc1-
DOCK_SCORE-32.559400-
DOCK_SCORE-25.252400-
DOCK_SCORE-34.856300-
DOCK_SCORE-24.402500-
DOCK_SCORE-28.714200-
DOCK_SCORE-22.659100-
DOCK_SCORE-30.131600-
DOCK_SCORE_INTER-27.799700-
DOCK_SCORE_INTER-25.595700-
DOCK_SCORE_INTER-32.240500-
DOCK_SCORE_INTER-26.551600-
DOCK_SCORE_INTER-29.291800-
DOCK_SCORE_INTER-25.886100-
DOCK_SCORE_INTER-29.991800-
DOCK_SCORE_INTER_KCAL-6.639847-
DOCK_SCORE_INTER_KCAL-6.113431-
DOCK_SCORE_INTER_KCAL-7.700514-
DOCK_SCORE_INTER_KCAL-6.341743-
DOCK_SCORE_INTER_KCAL-6.996229-
DOCK_SCORE_INTER_KCAL-6.182791-
DOCK_SCORE_INTER_KCAL-7.163421-
DOCK_SCORE_INTER_NORM-1.158320-
DOCK_SCORE_INTER_NORM-1.066490-
DOCK_SCORE_INTER_NORM-1.343360-
DOCK_SCORE_INTER_NORM-1.106320-
DOCK_SCORE_INTER_NORM-1.220490-
DOCK_SCORE_INTER_NORM-1.078590-
DOCK_SCORE_INTER_NORM-1.249660-
DOCK_SCORE_INTRA-4.759700-
DOCK_SCORE_INTRA0.343240-
DOCK_SCORE_INTRA-2.615740-
DOCK_SCORE_INTRA2.149140-
DOCK_SCORE_INTRA0.577608-
DOCK_SCORE_INTRA3.226950-
DOCK_SCORE_INTRA-0.139790-
DOCK_SCORE_INTRA_KCAL-1.136835-
DOCK_SCORE_INTRA_KCAL0.081982-
DOCK_SCORE_INTRA_KCAL-0.624759-
DOCK_SCORE_INTRA_KCAL0.513313-
DOCK_SCORE_INTRA_KCAL0.137959-
DOCK_SCORE_INTRA_KCAL0.770744-
DOCK_SCORE_INTRA_KCAL-0.033388-
DOCK_SCORE_INTRA_NORM-0.198321-
DOCK_SCORE_INTRA_NORM0.014302-
DOCK_SCORE_INTRA_NORM-0.108989-
DOCK_SCORE_INTRA_NORM0.089547-
DOCK_SCORE_INTRA_NORM0.024067-
DOCK_SCORE_INTRA_NORM0.134456-
DOCK_SCORE_INTRA_NORM-0.005825-
DOCK_SCORE_KCAL-7.776682-
DOCK_SCORE_KCAL-6.031435-
DOCK_SCORE_KCAL-8.325288-
DOCK_SCORE_KCAL-5.828440-
DOCK_SCORE_KCAL-6.858272-
DOCK_SCORE_KCAL-5.412035-
DOCK_SCORE_KCAL-7.196812-
DOCK_SCORE_NORM-1.356640-
DOCK_SCORE_NORM-1.052180-
DOCK_SCORE_NORM-1.452340-
DOCK_SCORE_NORM-1.016770-
DOCK_SCORE_NORM-1.196430-
DOCK_SCORE_NORM-0.944130-
DOCK_SCORE_NORM-1.255480-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H19N5O-
DOCK_SOURCE_FORMULAC18H19N5O-
DOCK_SOURCE_FORMULAC18H19N5O-
DOCK_SOURCE_FORMULAC18H19N5O-
DOCK_SOURCE_FORMULAC18H19N5O-
DOCK_SOURCE_FORMULAC18H19N5O-
DOCK_SOURCE_FORMULAC18H19N5O-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP2.504300-
DOCK_SOURCE_LOGP1.926200-
DOCK_SOURCE_LOGP2.504300-
DOCK_SOURCE_LOGP1.926200-
DOCK_SOURCE_LOGP2.504300-
DOCK_SOURCE_LOGP2.504300-
DOCK_SOURCE_LOGP2.504300-
DOCK_SOURCE_MW321.384000-
DOCK_SOURCE_MW321.384000-
DOCK_SOURCE_MW321.384000-
DOCK_SOURCE_MW321.384000-
DOCK_SOURCE_MW321.384000-
DOCK_SOURCE_MW321.384000-
DOCK_SOURCE_MW321.384000-
DOCK_SOURCE_NAMEZ44852102-
DOCK_SOURCE_NAMEZ44852102-
DOCK_SOURCE_NAMEZ44852102-
DOCK_SOURCE_NAMEZ44852102-
DOCK_SOURCE_NAMEZ44852102-
DOCK_SOURCE_NAMEZ44852102-
DOCK_SOURCE_NAMEZ44852102-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA73.640000-
DOCK_SOURCE_TPSA76.870000-
DOCK_SOURCE_TPSA73.640000-
DOCK_SOURCE_TPSA76.870000-
DOCK_SOURCE_TPSA73.640000-
DOCK_SOURCE_TPSA73.640000-
DOCK_SOURCE_TPSA73.640000-
DOCK_STRAIN_DELTA25.737718-
DOCK_STRAIN_DELTA21.710112-
DOCK_STRAIN_DELTA33.877527-
DOCK_STRAIN_DELTA29.999121-
DOCK_STRAIN_DELTA22.713235-
DOCK_STRAIN_DELTA28.275557-
DOCK_STRAIN_DELTA22.620347-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS321.158960228Da
FORMULAC18H19N5O-
HBA6-
HBD2-
LOGP2.5043000000000006-
MOL_WEIGHT321.38400000000007g/mol
QED_SCORE0.5389180903780935-
ROTATABLE_BONDS6-
TPSA73.64A^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
T07 T07 selection_import_t07 1
native pose available
 1.6677118736970344 -34.8563 12 0.63 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.7288351260524009 -24.4025 10 0.48 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.9280036900857638 -25.2524 15 0.71 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.6882995002079344 -30.1316 20 0.95 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.3310188686748385 -32.5594 7 0.35 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.274050055354877 -28.7142 11 0.58 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.701554414411936 -22.6591 13 0.93 - Best 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
505 1.6677118736970344 -1.34336 -34.8563 7 14 12 0.63 0.17 0.20 0.40 - no geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 33.9 Open pose
T09 — T09 1 poses · report selection_import_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
524 1.7288351260524009 -1.10632 -24.4025 5 14 10 0.48 0.29 0.33 0.33 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 30.0 Open pose
T06 — T06 1 poses · report selection_import_t06
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
518 1.9280036900857638 -1.06649 -25.2524 4 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 21.7 Open pose
T22 — T22 1 poses · report selection_import_t22
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
532 2.6882995002079344 -1.24966 -30.1316 10 22 20 0.95 0.40 0.45 0.45 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.6 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
542 3.3310188686748385 -1.15832 -32.5594 7 10 7 0.35 0.29 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 25.7 Open pose
T13 — T13 1 poses · report selection_import_t13
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
523 4.274050055354877 -1.22049 -28.7142 11 14 11 0.58 0.56 0.43 0.43 - no geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 22.7 Open pose
T21 — T21 1 poses · report selection_import_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
541 4.701554414411936 -1.07859 -22.6591 12 15 13 0.93 0.58 0.56 0.62 - no geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 28.3 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…