FAIRMol

Z56781211

ID 959

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
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
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.759313-
DOCK_BASE_INTER_RANK-0.902610-
DOCK_BASE_INTER_RANK-0.690177-
DOCK_BASE_INTER_RANK-1.122920-
DOCK_BASE_INTER_RANK-0.677289-
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_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.779038-
DOCK_FINAL_RANK5.321088-
DOCK_FINAL_RANK5.867181-
DOCK_FINAL_RANK6.839269-
DOCK_FINAL_RANK5.597077-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
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::D:ARG2871-
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_OVERLAP0.639920-
DOCK_MAX_CLASH_OVERLAP0.673567-
DOCK_MAX_CLASH_OVERLAP0.624215-
DOCK_MAX_CLASH_OVERLAP0.674151-
DOCK_MAX_CLASH_OVERLAP0.639968-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.823375-
DOCK_PRE_RANK4.686431-
DOCK_PRE_RANK5.210395-
DOCK_PRE_RANK5.262457-
DOCK_PRE_RANK5.597077-
DOCK_PRIMARY_POSE_ID7695-
DOCK_PRIMARY_POSE_ID11653-
DOCK_PRIMARY_POSE_ID21975-
DOCK_PRIMARY_POSE_ID24493-
DOCK_PRIMARY_POSE_ID48930-
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_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:TYR114;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:VAL188;A:VAL221-
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:ASN402;A:GLU467;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:THR397-
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(=NNc1nnc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCORE-18.371000-
DOCK_SCORE-29.179000-
DOCK_SCORE-21.174800-
DOCK_SCORE-25.968400-
DOCK_SCORE-25.451200-
DOCK_SCORE_INTER-22.020100-
DOCK_SCORE_INTER-26.175700-
DOCK_SCORE_INTER-20.015100-
DOCK_SCORE_INTER-32.564700-
DOCK_SCORE_INTER-19.641400-
DOCK_SCORE_INTER_KCAL-5.259413-
DOCK_SCORE_INTER_KCAL-6.251961-
DOCK_SCORE_INTER_KCAL-4.780527-
DOCK_SCORE_INTER_KCAL-7.777948-
DOCK_SCORE_INTER_KCAL-4.691270-
DOCK_SCORE_INTER_NORM-0.759313-
DOCK_SCORE_INTER_NORM-0.902610-
DOCK_SCORE_INTER_NORM-0.690177-
DOCK_SCORE_INTER_NORM-1.122920-
DOCK_SCORE_INTER_NORM-0.677289-
DOCK_SCORE_INTRA3.649090-
DOCK_SCORE_INTRA-3.003370-
DOCK_SCORE_INTRA-1.159690-
DOCK_SCORE_INTRA6.596270-
DOCK_SCORE_INTRA-5.815750-
DOCK_SCORE_INTRA_KCAL0.871571-
DOCK_SCORE_INTRA_KCAL-0.717343-
DOCK_SCORE_INTRA_KCAL-0.276987-
DOCK_SCORE_INTRA_KCAL1.575493-
DOCK_SCORE_INTRA_KCAL-1.389069-
DOCK_SCORE_INTRA_NORM0.125831-
DOCK_SCORE_INTRA_NORM-0.103565-
DOCK_SCORE_INTRA_NORM-0.039989-
DOCK_SCORE_INTRA_NORM0.227457-
DOCK_SCORE_INTRA_NORM-0.200543-
DOCK_SCORE_KCAL-4.387840-
DOCK_SCORE_KCAL-6.969287-
DOCK_SCORE_KCAL-5.057516-
DOCK_SCORE_KCAL-6.202448-
DOCK_SCORE_KCAL-6.078917-
DOCK_SCORE_NORM-0.633483-
DOCK_SCORE_NORM-1.006170-
DOCK_SCORE_NORM-0.730166-
DOCK_SCORE_NORM-0.895462-
DOCK_SCORE_NORM-0.877629-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.005880-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000203-
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_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_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
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_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_LOGP4.324700-
DOCK_SOURCE_LOGP4.324700-
DOCK_SOURCE_LOGP3.746600-
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_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_TPSA99.080000-
DOCK_SOURCE_TPSA99.080000-
DOCK_SOURCE_TPSA102.310000-
DOCK_SOURCE_TPSA99.080000-
DOCK_SOURCE_TPSA99.080000-
DOCK_STRAIN_DELTA27.927710-
DOCK_STRAIN_DELTA22.577615-
DOCK_STRAIN_DELTA22.946429-
DOCK_STRAIN_DELTA38.280197-
DOCK_STRAIN_DELTA11.191432-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT20-
EXACT_MASS380.138559132Da
FORMULAC22H16N6O-
HBA6-
HBD3-
LOGP4.324700000000002-
MOL_WEIGHT380.41100000000006g/mol
QED_SCORE0.3184148348245566-
ROTATABLE_BONDS4-
TPSA99.08000000000001A^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
T04 T04 dockmulti_91311c650f2e_T04 6
native pose available
 4.779037706975952 -18.371 13 0.68 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 10
native pose available
 5.321087890310703 -29.179 13 0.68 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 12
native pose available
 5.597076544968117 -25.4512 6 0.75 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 5.8671810011782775 -21.1748 10 0.56 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 8
native pose available
 6.839268589847438 -25.9684 13 0.81 - Best pose
T04 — T04 6 poses · report dockmulti_91311c650f2e_T04
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
1108 4.779037706975952 -0.759313 -18.371 1 14 13 0.68 0.00 0.00 0.20 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 27.9 Open pose
1110 6.172418380008201 -0.671586 -24.3307 2 12 11 0.58 0.00 0.00 0.00 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 29.7 Open pose
1106 7.262937806073767 -0.664521 -20.8962 0 12 12 0.63 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.1 Open pose
1111 7.401021571494323 -0.704305 -25.1026 3 11 11 0.58 0.17 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 35.5 Open pose
1107 7.4884342240689845 -0.813121 -29.4028 3 11 11 0.58 0.17 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 28.5 Open pose
1109 7.729864991061228 -0.702371 -18.9817 3 11 11 0.58 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 30.1 Open pose
T07 — T07 10 poses · report dockmulti_91311c650f2e_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
1215 5.321087890310703 -0.90261 -29.179 6 15 13 0.68 0.00 0.20 0.20 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 22.6 Open pose
1214 5.516591826421885 -1.01555 -30.6811 3 13 11 0.58 0.00 0.00 0.00 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 21.6 Open pose
1217 6.537584727744445 -0.854803 -22.4686 2 13 13 0.68 0.17 0.20 0.20 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 36.5 Open pose
1212 7.534055496996133 -1.1161 -29.403 4 13 13 0.68 0.17 0.20 0.40 - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 42.4 Open pose
1220 8.414690347469241 -0.969591 -28.4594 4 14 13 0.68 0.17 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 28.3 Open pose
1216 10.548811589948107 -1.14197 -32.3388 5 15 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 24.6 Open pose
1218 10.912142659448829 -1.07146 -30.4848 5 12 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 3 protein clashes; high strain Δ 20.0 Open pose
1211 12.830032228198476 -1.01634 -31.2455 4 22 13 0.68 0.33 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 20.6 Open pose
1219 13.085146946339075 -0.869084 -28.157 6 20 15 0.79 0.50 0.80 0.80 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 31.5 Open pose
1213 15.722094605910264 -0.700072 -18.7872 5 18 12 0.63 0.17 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 34.7 Open pose
T20 — T20 12 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
1965 5.597076544968117 -0.677289 -25.4512 7 8 6 0.75 0.00 0.00 0.00 - no geometry warning; 17 clashes; 9 protein contact clashes Open pose
1959 5.8766787579557445 -0.755558 -24.5417 6 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 17 clashes; 9 protein contact clashes; moderate strain Δ 17.6 Open pose
1966 7.199445821387936 -0.562465 -14.091 6 13 7 0.88 0.50 1.00 1.00 - yes excluded; hard geometry fail; 1 severe clash; 11 protein contact clashes; moderate strain Δ 14.9 Open pose
1963 7.48640559129271 -0.649568 -25.0317 4 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.2 Open pose
1969 7.607540412497526 -0.650669 -21.374 6 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.7 Open pose
1960 7.615575583755688 -0.747928 -20.8971 4 12 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 28.0 Open pose
1962 7.8246433124644295 -0.571021 -20.9405 4 8 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 25.2 Open pose
1970 8.193471392181614 -0.635494 -21.101 6 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 26.9 Open pose
1964 8.914021698113991 -0.647234 -21.2585 6 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 22.7 Open pose
1968 9.661530884736642 -0.699214 -23.0205 4 7 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 36.9 Open pose
1961 11.674635982718529 -0.676933 -21.7893 6 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 36.0 Open pose
1967 11.941826009652797 -0.63428 -17.8458 7 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; moderate strain Δ 18.2 Open pose
T11 — T11 4 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
1459 5.8671810011782775 -0.690177 -21.1748 9 10 10 0.56 0.60 0.60 0.75 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 22.9 Open pose
1461 7.247187454705978 -0.597842 -18.9552 6 11 11 0.61 0.60 0.60 0.50 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 36.0 Open pose
1462 8.09737806071556 -0.725144 -22.9845 5 12 12 0.67 0.40 0.40 0.50 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 28.0 Open pose
1460 8.316718448863208 -0.781682 -22.3166 7 12 12 0.67 0.60 0.60 0.75 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 28.6 Open pose
T12 — T12 8 poses · report dockmulti_91311c650f2e_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
1550 6.839268589847438 -1.12292 -25.9684 11 16 13 0.81 0.50 0.40 0.40 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 38.3 Open pose
1544 8.002763854435246 -1.11746 -33.8881 11 15 12 0.75 0.58 0.50 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 40.1 Open pose
1545 9.4738259901621 -1.0294 -31.7049 10 14 14 0.88 0.50 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 32.3 Open pose
1549 9.530957691105867 -0.983664 -29.9507 8 16 13 0.81 0.50 0.50 0.50 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 25.5 Open pose
1547 9.545204877588962 -1.00858 -27.9857 9 17 14 0.88 0.50 0.50 0.50 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 32.5 Open pose
1551 10.265090139669066 -1.03061 -31.7404 10 14 14 0.88 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 33.3 Open pose
1548 11.04299461106699 -0.882823 -20.9744 10 16 14 0.88 0.50 0.40 0.50 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 54.7 Open pose
1546 14.286839365633618 -0.954705 -25.7123 14 13 11 0.69 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 27.7 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.