FAIRMol

Z56781211

ID 913

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

SMILES: Oc1ccc2ccccc2c1/C=N/Nc1nnc(-c2ncc[nH]2)c2ccccc12

Formula: C22H16N6O | MW: 380.41100000000006

LogP: 4.324700000000002 | TPSA: 99.08000000000001

HBA/HBD: 6/3 | RotB: 4

InChIKey: QZBAXRCEGXLXOR-DHRITJCHSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

H-bond acceptor N ×5 H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base

Functional group

Phenol Imine

Ring system

Benzene ×3 Imidazole Naphthalene Pyridazine Cinnoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.035150-
DOCK_BASE_INTER_RANK-1.122920-
DOCK_BASE_INTER_RANK-0.755558-
DOCK_BASE_INTER_RANK-1.265710-
DOCK_BASE_INTER_RANK-1.134690-
DOCK_BASE_INTER_RANK-0.921961-
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_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK2.031968-
DOCK_FINAL_RANK1.651942-
DOCK_FINAL_RANK2.259431-
DOCK_FINAL_RANK6.047369-
DOCK_FINAL_RANK2.592110-
DOCK_FINAL_RANK1.835468-
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:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER4751-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL471-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.673475-
DOCK_MAX_CLASH_OVERLAP0.624228-
DOCK_MAX_CLASH_OVERLAP0.673581-
DOCK_MAX_CLASH_OVERLAP0.624168-
DOCK_MAX_CLASH_OVERLAP0.624136-
DOCK_MAX_CLASH_OVERLAP0.674151-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.778073-
DOCK_PRE_RANK1.594012-
DOCK_PRE_RANK6.002375-
DOCK_PRE_RANK2.570187-
DOCK_PRE_RANK2.227112-
DOCK_PRE_RANK1.991346-
DOCK_PRIMARY_POSE_ID6490-
DOCK_PRIMARY_POSE_ID1153-
DOCK_PRIMARY_POSE_ID13307-
DOCK_PRIMARY_POSE_ID14656-
DOCK_PRIMARY_POSE_ID7851-
DOCK_PRIMARY_POSE_ID12586-
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_t20-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t02-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_RESIDUE_CONTACTSA:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:SER475;A:THR397-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:SER46;A:THR74;A:TYR49;A:VAL47-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE198;C:PHE203;C:PHE367;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDC(=NN=c1[nH]nc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NNc1nnc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NNc1nnc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NN=c1[nH]nc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NNc1nnc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NN=c1[nH]nc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCORE-24.541700-
DOCK_SCORE-32.330200-
DOCK_SCORE-25.968400-
DOCK_SCORE-31.958200-
DOCK_SCORE-36.777400-
DOCK_SCORE-23.004200-
DOCK_SCORE_INTER-30.019200-
DOCK_SCORE_INTER-21.911200-
DOCK_SCORE_INTER-36.705700-
DOCK_SCORE_INTER-26.736900-
DOCK_SCORE_INTER-32.905900-
DOCK_SCORE_INTER-32.564700-
DOCK_SCORE_INTER_KCAL-8.767010-
DOCK_SCORE_INTER_KCAL-7.169966-
DOCK_SCORE_INTER_KCAL-6.386002-
DOCK_SCORE_INTER_KCAL-7.859443-
DOCK_SCORE_INTER_KCAL-5.233402-
DOCK_SCORE_INTER_KCAL-7.777948-
DOCK_SCORE_INTER_NORM-1.265710-
DOCK_SCORE_INTER_NORM-1.035150-
DOCK_SCORE_INTER_NORM-0.755558-
DOCK_SCORE_INTER_NORM-1.122920-
DOCK_SCORE_INTER_NORM-0.921961-
DOCK_SCORE_INTER_NORM-1.134690-
DOCK_SCORE_INTRA-1.938960-
DOCK_SCORE_INTRA0.575772-
DOCK_SCORE_INTRA-0.071772-
DOCK_SCORE_INTRA-3.008120-
DOCK_SCORE_INTRA3.732720-
DOCK_SCORE_INTRA6.596270-
DOCK_SCORE_INTRA_KCAL-0.718477-
DOCK_SCORE_INTRA_KCAL1.575493-
DOCK_SCORE_INTRA_KCAL-0.017143-
DOCK_SCORE_INTRA_KCAL-0.463113-
DOCK_SCORE_INTRA_KCAL0.137521-
DOCK_SCORE_INTRA_KCAL0.891545-
DOCK_SCORE_INTRA_NORM0.019854-
DOCK_SCORE_INTRA_NORM-0.066861-
DOCK_SCORE_INTRA_NORM0.128714-
DOCK_SCORE_INTRA_NORM-0.002475-
DOCK_SCORE_INTRA_NORM-0.103728-
DOCK_SCORE_INTRA_NORM0.227457-
DOCK_SCORE_KCAL-7.721939-
DOCK_SCORE_KCAL-5.861687-
DOCK_SCORE_KCAL-8.784135-
DOCK_SCORE_KCAL-5.494461-
DOCK_SCORE_KCAL-7.633088-
DOCK_SCORE_KCAL-6.202448-
DOCK_SCORE_NORM-0.846265-
DOCK_SCORE_NORM-1.268190-
DOCK_SCORE_NORM-0.895462-
DOCK_SCORE_NORM-1.114830-
DOCK_SCORE_NORM-0.793247-
DOCK_SCORE_NORM-1.102010-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.377619-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.013021-
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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP3.746600-
DOCK_SOURCE_LOGP3.746600-
DOCK_SOURCE_LOGP3.746600-
DOCK_SOURCE_LOGP4.324700-
DOCK_SOURCE_LOGP4.324700-
DOCK_SOURCE_LOGP4.324700-
DOCK_SOURCE_MW380.411000-
DOCK_SOURCE_MW380.411000-
DOCK_SOURCE_MW380.411000-
DOCK_SOURCE_MW380.411000-
DOCK_SOURCE_MW380.411000-
DOCK_SOURCE_MW380.411000-
DOCK_SOURCE_NAMEZ56781211-
DOCK_SOURCE_NAMEZ56781211-
DOCK_SOURCE_NAMEZ56781211-
DOCK_SOURCE_NAMEZ56781211-
DOCK_SOURCE_NAMEZ56781211-
DOCK_SOURCE_NAMEZ56781211-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA102.310000-
DOCK_SOURCE_TPSA99.080000-
DOCK_SOURCE_TPSA102.310000-
DOCK_SOURCE_TPSA99.080000-
DOCK_SOURCE_TPSA99.080000-
DOCK_SOURCE_TPSA102.310000-
DOCK_STRAIN_DELTA17.592407-
DOCK_STRAIN_DELTA25.049839-
DOCK_STRAIN_DELTA38.525238-
DOCK_STRAIN_DELTA38.280197-
DOCK_STRAIN_DELTA32.251011-
DOCK_STRAIN_DELTA29.921492-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT10-
DOCK_TARGETT19-
DOCK_TARGETT22-
DOCK_TARGETT02-
DOCK_TARGETT12-
DOCK_TARGETT20-
EXACT_MASS380.138559132Da
FORMULAC22H16N6O-
HBA6-
HBD3-
LOGP4.324700000000002-
MOL_WEIGHT380.41100000000006g/mol
QED_SCORE0.3184148348245566-
ROTATABLE_BONDS4-
TPSA99.08000000000001A^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
T22 T22 selection_import_t22 1
native pose available
 1.6519417124966898 -32.3302 17 0.81 - Best pose
T12 T12 selection_import_t12 1
native pose available
 1.8354677458848982 -25.9684 13 0.81 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.0319683187008457 -36.7774 10 0.37 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.2594311359412096 -31.9582 17 0.81 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.5921100555360286 -24.5417 7 0.88 - Best pose
T10 T10 selection_import_t10 1
native pose available
 6.047368516924349 -23.0042 14 0.82 - Best 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
418 1.6519417124966898 -1.13469 -32.3302 9 21 17 0.81 0.40 0.45 0.45 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 38.5 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
399 1.8354677458848982 -1.12292 -25.9684 11 16 13 0.81 0.50 0.40 0.40 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 38.3 Open pose
T19 — T19 1 poses · report selection_import_t19
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
385 2.0319683187008457 -1.26571 -36.7774 10 19 10 0.37 0.08 0.20 0.25 - no geometry warning; 16 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 29.9 Open pose
T02 — T02 1 poses · report selection_import_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
475 2.2594311359412096 -1.03515 -31.9582 4 17 17 0.81 0.40 0.40 0.40 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 25.0 Open pose
T20 — T20 1 poses · report selection_import_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
428 2.5921100555360286 -0.755558 -24.5417 6 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 17 clashes; 9 protein contact clashes Open pose
T10 — T10 1 poses · report selection_import_t10
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
394 6.047368516924349 -0.921961 -23.0042 13 16 14 0.82 0.23 0.27 0.27 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 32.3 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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