FAIRMol

Z44831334

ID 2913

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: O/C(=N\N=C/c1ccc(O)cc1)c1cccc(N/N=C\c2ccc(O)cc2)c1

Formula: C21H18N4O3 | MW: 374.4000000000001

LogP: 3.882500000000002 | TPSA: 109.80000000000001

HBA/HBD: 6/4 | RotB: 6

InChIKey: RCOAEHIFUXAUKG-SJZPPUTKSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond donor ×4 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Phenol ×2 Imine ×3

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.950247-
DOCK_BASE_INTER_RANK-1.243800-
DOCK_BASE_INTER_RANK-1.110860-
DOCK_BASE_INTER_RANK-0.951939-
DOCK_BASE_INTER_RANK-1.308750-
DOCK_BASE_INTER_RANK-1.261630-
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_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT25.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK4.121821-
DOCK_FINAL_RANK3.919260-
DOCK_FINAL_RANK3.869636-
DOCK_FINAL_RANK1.467447-
DOCK_FINAL_RANK2.526546-
DOCK_FINAL_RANK2.058398-
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_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:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.621115-
DOCK_MAX_CLASH_OVERLAP0.642224-
DOCK_MAX_CLASH_OVERLAP0.616782-
DOCK_MAX_CLASH_OVERLAP0.624122-
DOCK_MAX_CLASH_OVERLAP0.619844-
DOCK_MAX_CLASH_OVERLAP0.626029-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.490867-
DOCK_PRE_RANK2.026065-
DOCK_PRE_RANK4.091071-
DOCK_PRE_RANK3.848163-
DOCK_PRE_RANK3.857183-
DOCK_PRE_RANK1.404363-
DOCK_PRIMARY_POSE_ID5970-
DOCK_PRIMARY_POSE_ID14803-
DOCK_PRIMARY_POSE_ID7998-
DOCK_PRIMARY_POSE_ID14134-
DOCK_PRIMARY_POSE_ID4605-
DOCK_PRIMARY_POSE_ID5292-
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_t22-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t09-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR45;A:THR69-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLU43;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:PRO88;B:SER44;B:SER86;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_SCAFFOLDC(=NN=Cc1cccc(NN=Cc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1cccc(NN=Cc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDC(=NN=Cc1cccc(NN=Cc2ccccc2)c1)c1ccccc1-
DOCK_SCORE-41.704100-
DOCK_SCORE-28.194200-
DOCK_SCORE-23.377900-
DOCK_SCORE-21.227500-
DOCK_SCORE-32.861300-
DOCK_SCORE-35.075000-
DOCK_SCORE_INTER-36.644900-
DOCK_SCORE_INTER-35.325700-
DOCK_SCORE_INTER-31.104000-
DOCK_SCORE_INTER-34.826300-
DOCK_SCORE_INTER-26.606900-
DOCK_SCORE_INTER-26.654300-
DOCK_SCORE_INTER_KCAL-8.318122-
DOCK_SCORE_INTER_KCAL-6.354952-
DOCK_SCORE_INTER_KCAL-7.429066-
DOCK_SCORE_INTER_KCAL-6.366273-
DOCK_SCORE_INTER_KCAL-8.437402-
DOCK_SCORE_INTER_KCAL-8.752488-
DOCK_SCORE_INTER_NORM-1.308750-
DOCK_SCORE_INTER_NORM-1.243800-
DOCK_SCORE_INTER_NORM-1.261630-
DOCK_SCORE_INTER_NORM-0.951939-
DOCK_SCORE_INTER_NORM-1.110860-
DOCK_SCORE_INTER_NORM-0.950247-
DOCK_SCORE_INTRA5.426840-
DOCK_SCORE_INTRA3.229050-
DOCK_SCORE_INTRA-6.877770-
DOCK_SCORE_INTRA3.783610-
DOCK_SCORE_INTRA0.250687-
DOCK_SCORE_INTRA2.909730-
DOCK_SCORE_INTRA_KCAL0.903700-
DOCK_SCORE_INTRA_KCAL-1.642728-
DOCK_SCORE_INTRA_KCAL0.771246-
DOCK_SCORE_INTRA_KCAL0.059876-
DOCK_SCORE_INTRA_KCAL0.694977-
DOCK_SCORE_INTRA_KCAL1.296179-
DOCK_SCORE_INTRA_NORM0.103919-
DOCK_SCORE_INTRA_NORM0.135129-
DOCK_SCORE_INTRA_NORM0.193816-
DOCK_SCORE_INTRA_NORM0.008953-
DOCK_SCORE_INTRA_NORM0.115323-
DOCK_SCORE_INTRA_NORM-0.245635-
DOCK_SCORE_KCAL-6.734072-
DOCK_SCORE_KCAL-5.070103-
DOCK_SCORE_KCAL-7.848790-
DOCK_SCORE_KCAL-5.583718-
DOCK_SCORE_KCAL-8.377523-
DOCK_SCORE_KCAL-9.960857-
DOCK_SCORE_NORM-1.489430-
DOCK_SCORE_NORM-0.758124-
DOCK_SCORE_NORM-1.006940-
DOCK_SCORE_NORM-1.252680-
DOCK_SCORE_NORM-1.173620-
DOCK_SCORE_NORM-0.834924-
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_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_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_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H18N4O3-
DOCK_SOURCE_FORMULAC21H18N4O3-
DOCK_SOURCE_FORMULAC21H18N4O3-
DOCK_SOURCE_FORMULAC21H18N4O3-
DOCK_SOURCE_FORMULAC21H18N4O3-
DOCK_SOURCE_FORMULAC21H18N4O3-
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_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP3.882500-
DOCK_SOURCE_LOGP3.882500-
DOCK_SOURCE_LOGP3.307700-
DOCK_SOURCE_LOGP3.307700-
DOCK_SOURCE_LOGP3.307700-
DOCK_SOURCE_LOGP3.882500-
DOCK_SOURCE_MW374.400000-
DOCK_SOURCE_MW374.400000-
DOCK_SOURCE_MW374.400000-
DOCK_SOURCE_MW374.400000-
DOCK_SOURCE_MW374.400000-
DOCK_SOURCE_MW374.400000-
DOCK_SOURCE_NAMEZ44831334-
DOCK_SOURCE_NAMEZ44831334-
DOCK_SOURCE_NAMEZ44831334-
DOCK_SOURCE_NAMEZ44831334-
DOCK_SOURCE_NAMEZ44831334-
DOCK_SOURCE_NAMEZ44831334-
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_TPSA106.310000-
DOCK_SOURCE_TPSA106.310000-
DOCK_SOURCE_TPSA109.800000-
DOCK_SOURCE_TPSA106.310000-
DOCK_SOURCE_TPSA109.800000-
DOCK_SOURCE_TPSA109.800000-
DOCK_STRAIN_DELTA40.394128-
DOCK_STRAIN_DELTA27.104056-
DOCK_STRAIN_DELTA25.058153-
DOCK_STRAIN_DELTA17.217089-
DOCK_STRAIN_DELTA40.839553-
DOCK_STRAIN_DELTA24.042493-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT21-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT22-
DOCK_TARGETT07-
DOCK_TARGETT08-
EXACT_MASS374.13789043599996Da
FORMULAC21H18N4O3-
HBA6-
HBD4-
LOGP3.882500000000002-
MOL_WEIGHT374.4000000000001g/mol
QED_SCORE0.2980541064232039-
ROTATABLE_BONDS6-
TPSA109.80000000000001A^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
T09 T09 selection_import_t09 1
native pose available
 1.4674467189468063 -21.2275 11 0.52 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.058397956551504 -35.075 15 0.79 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.5265455231135476 -41.7041 14 0.74 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.869636448834477 -23.3779 13 0.93 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.9192596699025195 -32.8613 18 0.86 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.121821341473989 -28.1942 14 0.88 - Best 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
552 1.4674467189468063 -0.951939 -21.2275 6 17 11 0.52 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes; 1 cofactor-context clash; high strain Δ 40.8 Open pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
551 2.058397956551504 -1.26163 -35.075 9 17 15 0.79 0.50 0.80 0.80 - no geometry warning; 14 clashes; 11 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.1 Open pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
542 2.5265455231135476 -1.2438 -41.7041 5 16 14 0.74 0.17 0.40 0.40 - no geometry warning; 13 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 27.1 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
576 3.869636448834477 -0.950247 -23.3779 10 16 13 0.93 0.50 0.56 0.62 - no geometry warning; 12 clashes; 2 protein clashes 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
565 3.9192596699025195 -1.30875 -32.8613 14 25 18 0.86 0.47 0.64 0.64 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 40.4 Open pose
T12 — T12 1 poses · report selection_import_t12
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
546 4.121821341473989 -1.11086 -28.1942 10 18 14 0.88 0.25 0.30 0.40 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 24.0 Open pose
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Drug Similarity

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

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

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ADMET Profile

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

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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